Isocyanates

Organic compounds that contain a nitrogen atom bonded to a carbon atom that is bonded to an oxygen atom, both bonds are double bonds, in the following structure: R-N=C=O, where R is any carbon chain or group.

1 – 15 of 122 results

Isophorone diisocyanate, 98%, Thermo Scientific Chemicals

CAS: 4098-71-9 Molecular Formula: C12H18N2O2 Molecular Weight (g/mol): 222.29 MDL Number: MFCD00064956 InChI Key: NIMLQBUJDJZYEJ-UHFFFAOYNA-N Synonym: isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates PubChem CID: 169132 ChEBI: CHEBI:53214 IUPAC Name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane SMILES: CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

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Specifications

PubChem CID	169132
CAS	4098-71-9
Molecular Weight (g/mol)	222.29
ChEBI	CHEBI:53214
MDL Number	MFCD00064956
SMILES	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Synonym	isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates
IUPAC Name	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
InChI Key	NIMLQBUJDJZYEJ-UHFFFAOYNA-N
Molecular Formula	C12H18N2O2

1,6-Diisocyanatohexane, 99+%, Thermo Scientific Chemicals

CAS: 822-06-0 Molecular Formula: C8H12N2O2 Molecular Weight (g/mol): 168.20 MDL Number: MFCD00002047 InChI Key: RRAMGCGOFNQTLD-UHFFFAOYSA-N Synonym: hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester PubChem CID: 13192 ChEBI: CHEBI:53578 IUPAC Name: 1,6-diisocyanatohexane SMILES: O=C=NCCCCCCN=C=O

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Specifications

PubChem CID	13192
CAS	822-06-0
Molecular Weight (g/mol)	168.20
ChEBI	CHEBI:53578
MDL Number	MFCD00002047
SMILES	O=C=NCCCCCCN=C=O
Synonym	hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester
IUPAC Name	1,6-diisocyanatohexane
InChI Key	RRAMGCGOFNQTLD-UHFFFAOYSA-N
Molecular Formula	C8H12N2O2

Hexyl isocyanate, 99%, Thermo Scientific Chemicals

CAS: 2525-62-4 Molecular Formula: C7H13NO Molecular Weight (g/mol): 127.19 MDL Number: MFCD00037047 InChI Key: ANJPRQPHZGHVQB-UHFFFAOYSA-N Synonym: hexyl isocyanate,hexane, 1-isocyanato,1-hexyl isocyanate,hexylmonoisocyanate,hexyl monoisocyanate,hexylisocyanate,n-hexyl isocyanate,hexanisocyanate,isocyanatohexane,isocyanato-hexane PubChem CID: 75659 ChEBI: CHEBI:59058 IUPAC Name: 1-isocyanatohexane SMILES: CCCCCCN=C=O

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Specifications

PubChem CID	75659
CAS	2525-62-4
Molecular Weight (g/mol)	127.19
ChEBI	CHEBI:59058
MDL Number	MFCD00037047
SMILES	CCCCCCN=C=O
Synonym	hexyl isocyanate,hexane, 1-isocyanato,1-hexyl isocyanate,hexylmonoisocyanate,hexyl monoisocyanate,hexylisocyanate,n-hexyl isocyanate,hexanisocyanate,isocyanatohexane,isocyanato-hexane
IUPAC Name	1-isocyanatohexane
InChI Key	ANJPRQPHZGHVQB-UHFFFAOYSA-N
Molecular Formula	C7H13NO

(R)-(+)-1-Phenylethyl isocyanate, 99%, Thermo Scientific Chemicals

CAS: 33375-06-3 Molecular Formula: C9H9NO Molecular Weight (g/mol): 147.177 MDL Number: MFCD00063015 InChI Key: JJSCUXAFAJEQGB-MRVPVSSYSA-N Synonym: r-+-1-phenylethyl isocyanate,1r-1-isocyanatoethyl benzene,r-+-alpha-methylbenzyl isocyanate,benzene, 1r-1-isocyanatoethyl,isocyanic acid r-+-1-phenylethyl ester,isocyanic acid r-+-alpha-methylbenzyl ester,isocyanic acid-r-+-methylbenzyl ester,1-isocyanatoethyl benzene #,+-alpha-methylbenzyl isocyanate,pubchem8096 PubChem CID: 7018262 IUPAC Name: [(1R)-1-isocyanatoethyl]benzene SMILES: CC(C1=CC=CC=C1)N=C=O

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Specifications

PubChem CID	7018262
CAS	33375-06-3
Molecular Weight (g/mol)	147.177
MDL Number	MFCD00063015
SMILES	CC(C1=CC=CC=C1)N=C=O
Synonym	r-+-1-phenylethyl isocyanate,1r-1-isocyanatoethyl benzene,r-+-alpha-methylbenzyl isocyanate,benzene, 1r-1-isocyanatoethyl,isocyanic acid r-+-1-phenylethyl ester,isocyanic acid r-+-alpha-methylbenzyl ester,isocyanic acid-r-+-methylbenzyl ester,1-isocyanatoethyl benzene #,+-alpha-methylbenzyl isocyanate,pubchem8096
IUPAC Name	[(1R)-1-isocyanatoethyl]benzene
InChI Key	JJSCUXAFAJEQGB-MRVPVSSYSA-N
Molecular Formula	C9H9NO

Benzyl isocyanate, 99+%, Thermo Scientific Chemicals

CAS: 3173-56-6 Molecular Formula: C8H7NO Molecular Weight (g/mol): 133.15 MDL Number: MFCD00009701 InChI Key: YDNLNVZZTACNJX-UHFFFAOYSA-N Synonym: benzyl isocyanate,isocyanatomethyl benzene,benzylisocyanate,isocyanic acid benzyl ester,benzene, isocyanatomethyl,1-isocyanatomethyl benzene,phenylmethyl isocyanate,unii-8i2li357gq,phenylmethanisocyanate PubChem CID: 76639 IUPAC Name: isocyanatomethylbenzene SMILES: O=C=NCC1=CC=CC=C1

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Specifications

PubChem CID	76639
CAS	3173-56-6
Molecular Weight (g/mol)	133.15
MDL Number	MFCD00009701
SMILES	O=C=NCC1=CC=CC=C1
Synonym	benzyl isocyanate,isocyanatomethyl benzene,benzylisocyanate,isocyanic acid benzyl ester,benzene, isocyanatomethyl,1-isocyanatomethyl benzene,phenylmethyl isocyanate,unii-8i2li357gq,phenylmethanisocyanate
IUPAC Name	isocyanatomethylbenzene
InChI Key	YDNLNVZZTACNJX-UHFFFAOYSA-N
Molecular Formula	C8H7NO

2,4-Dimethoxyphenyl isocyanate, 97%, Thermo Scientific Chemicals

CAS: 84370-87-6 Molecular Formula: C9H9NO3 Molecular Weight (g/mol): 179.175 MDL Number: MFCD00002005 InChI Key: WRAZHLRMDRTLOZ-UHFFFAOYSA-N Synonym: 2,4-dimethoxyphenyl isocyanate,2,4-dimethoxyphenylisocyanate,benzene, 1-isocyanato-2,4-dimethoxy,2,4-dimethoxybenzenisocyanate,acmc-20aocl,1-isocyanato-2,4-dimethoxy-benzene,#,benzene,1-isocyanato-2,4-dimethoxy,1-isocyanato-2,4-bis methyloxy benzene PubChem CID: 601637 IUPAC Name: 1-isocyanato-2,4-dimethoxybenzene SMILES: COC1=CC(=C(C=C1)N=C=O)OC

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Specifications

PubChem CID	601637
CAS	84370-87-6
Molecular Weight (g/mol)	179.175
MDL Number	MFCD00002005
SMILES	COC1=CC(=C(C=C1)N=C=O)OC
Synonym	2,4-dimethoxyphenyl isocyanate,2,4-dimethoxyphenylisocyanate,benzene, 1-isocyanato-2,4-dimethoxy,2,4-dimethoxybenzenisocyanate,acmc-20aocl,1-isocyanato-2,4-dimethoxy-benzene,#,benzene,1-isocyanato-2,4-dimethoxy,1-isocyanato-2,4-bis methyloxy benzene
IUPAC Name	1-isocyanato-2,4-dimethoxybenzene
InChI Key	WRAZHLRMDRTLOZ-UHFFFAOYSA-N
Molecular Formula	C9H9NO3

4,4'-Methylenebis(cyclohexyl isocyanate), 90%, mixture of isomers, AcroSeal™, Thermo Scientific Chemicals

CAS: 5124-30-1 Molecular Formula: C15H22N2O2 Molecular Weight (g/mol): 262.35 MDL Number: MFCD00015405 InChI Key: KORSJDCBLAPZEQ-UHFFFAOYSA-N Synonym: hydrogenated mdi,hylene w,bis 4-isocyanatocyclohexyl methane,4,4'-diisocyanatodicyclohexylmethane,methylene bis 4-cyclohexylisocyanate,dicyclohexylmethane 4,4'-diisocyanate,dicyclohexylmethane-4,4'-diisocyanate,methylene bis-4-cyclohexylisocyanate,nacconate h 12,cyclohexane, 1,1'-methylenebis 4-isocyanato PubChem CID: 21202 ChEBI: CHEBI:53216 IUPAC Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane SMILES: O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1

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Specifications

PubChem CID	21202
CAS	5124-30-1
Molecular Weight (g/mol)	262.35
ChEBI	CHEBI:53216
MDL Number	MFCD00015405
SMILES	O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1
Synonym	hydrogenated mdi,hylene w,bis 4-isocyanatocyclohexyl methane,4,4'-diisocyanatodicyclohexylmethane,methylene bis 4-cyclohexylisocyanate,dicyclohexylmethane 4,4'-diisocyanate,dicyclohexylmethane-4,4'-diisocyanate,methylene bis-4-cyclohexylisocyanate,nacconate h 12,cyclohexane, 1,1'-methylenebis 4-isocyanato
IUPAC Name	1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
InChI Key	KORSJDCBLAPZEQ-UHFFFAOYSA-N
Molecular Formula	C15H22N2O2

(S)-(-)-α-Methylbenzyl isocyanate, 98%, Thermo Scientific Chemicals

CAS: 14649-03-7 Molecular Formula: C₉H₉NO Molecular Weight (g/mol): 147.18 MDL Number: MFCD00002036 InChI Key: JJSCUXAFAJEQGB-QMMMGPOBSA-N Synonym: s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene # PubChem CID: 2724173 IUPAC Name: [(1S)-1-isocyanatoethyl]benzene SMILES: CC(C1=CC=CC=C1)N=C=O

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Specifications

PubChem CID	2724173
CAS	14649-03-7
Molecular Weight (g/mol)	147.18
MDL Number	MFCD00002036
SMILES	CC(C1=CC=CC=C1)N=C=O
Synonym	s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene #
IUPAC Name	[(1S)-1-isocyanatoethyl]benzene
InChI Key	JJSCUXAFAJEQGB-QMMMGPOBSA-N
Molecular Formula	C₉H₉NO

Benzoyl isocyanate, 90%, Tech., Thermo Scientific Chemicals

CAS: 4461-33-0 Molecular Formula: C₈H₅NO₂ Molecular Weight (g/mol): 147.13 MDL Number: MFCD00002032 InChI Key: LURYMYITPCOQAU-UHFFFAOYSA-N Synonym: benzoylisocyanate,methanone, 1-phenyl-1-isocyanato,oxophenylmethanisocyanate,benzoyl isocynate,phconco,acmc-20alpt,pubchem7575,isocyanato phenyl methanone,isocyanato-phenyl-methanone,9ci PubChem CID: 78210 IUPAC Name: benzoyl isocyanate SMILES: C1=CC=C(C=C1)C(=O)N=C=O

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Specifications

PubChem CID	78210
CAS	4461-33-0
Molecular Weight (g/mol)	147.13
MDL Number	MFCD00002032
SMILES	C1=CC=C(C=C1)C(=O)N=C=O
Synonym	benzoylisocyanate,methanone, 1-phenyl-1-isocyanato,oxophenylmethanisocyanate,benzoyl isocynate,phconco,acmc-20alpt,pubchem7575,isocyanato phenyl methanone,isocyanato-phenyl-methanone,9ci
IUPAC Name	benzoyl isocyanate
InChI Key	LURYMYITPCOQAU-UHFFFAOYSA-N
Molecular Formula	C₈H₅NO₂

Benzyl isocyanate, 98%, Thermo Scientific Chemicals

Pricing and Availability
Specifications

PubChem CID	76639
CAS	3173-56-6
Molecular Weight (g/mol)	133.15
MDL Number	MFCD00009701
SMILES	O=C=NCC1=CC=CC=C1
Synonym	benzyl isocyanate,isocyanatomethyl benzene,benzylisocyanate,isocyanic acid benzyl ester,benzene, isocyanatomethyl,1-isocyanatomethyl benzene,phenylmethyl isocyanate,unii-8i2li357gq,phenylmethanisocyanate
IUPAC Name	isocyanatomethylbenzene
InChI Key	YDNLNVZZTACNJX-UHFFFAOYSA-N
Molecular Formula	C8H7NO

4-n-Butylphenyl isocyanate, 98%, Thermo Scientific Chemicals

CAS: 69342-47-8 Molecular Formula: C11H13NO Molecular Weight (g/mol): 175.231 MDL Number: MFCD00013882 InChI Key: LJJRXPXDTAUVQU-UHFFFAOYSA-N Synonym: 4-butylphenyl isocyanate,4-n-butylphenyl isocyanate,benzene, 1-butyl-4-isocyanato,benzene,1-butyl-4-isocyanato,4-butylbenzenisocyanate,4-butylphenylisocyanate,acmc-209o7f,1-butyl-4-isocyanato-benzene,4-n-butyl phenyl isocyanate PubChem CID: 2796313 IUPAC Name: 1-butyl-4-isocyanatobenzene SMILES: CCCCC1=CC=C(C=C1)N=C=O

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Specifications

PubChem CID	2796313
CAS	69342-47-8
Molecular Weight (g/mol)	175.231
MDL Number	MFCD00013882
SMILES	CCCCC1=CC=C(C=C1)N=C=O
Synonym	4-butylphenyl isocyanate,4-n-butylphenyl isocyanate,benzene, 1-butyl-4-isocyanato,benzene,1-butyl-4-isocyanato,4-butylbenzenisocyanate,4-butylphenylisocyanate,acmc-209o7f,1-butyl-4-isocyanato-benzene,4-n-butyl phenyl isocyanate
IUPAC Name	1-butyl-4-isocyanatobenzene
InChI Key	LJJRXPXDTAUVQU-UHFFFAOYSA-N
Molecular Formula	C11H13NO

Octyl isocyanate, 99%, Thermo Scientific Chemicals

CAS: 3158-26-7 Molecular Formula: C₉H₁₇NO Molecular Weight (g/mol): 155.24 MDL Number: MFCD00013887 InChI Key: DYQFCTCUULUMTQ-UHFFFAOYSA-N Synonym: octyl isocyanate,octylisocyanate,octane, 1-isocyanato,n-octylisocyanate,1-octyl isocyanate,n-octyl isocyanate,1-isocyanato-octane,isocyanic acid, octyl ester,octanisocyanate PubChem CID: 76616 IUPAC Name: 1-isocyanatooctane SMILES: CCCCCCCCN=C=O

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Specifications

PubChem CID	76616
CAS	3158-26-7
Molecular Weight (g/mol)	155.24
MDL Number	MFCD00013887
SMILES	CCCCCCCCN=C=O
Synonym	octyl isocyanate,octylisocyanate,octane, 1-isocyanato,n-octylisocyanate,1-octyl isocyanate,n-octyl isocyanate,1-isocyanato-octane,isocyanic acid, octyl ester,octanisocyanate
IUPAC Name	1-isocyanatooctane
InChI Key	DYQFCTCUULUMTQ-UHFFFAOYSA-N
Molecular Formula	C₉H₁₇NO

3-Chloropropyl isocyanate, 96%, Thermo Scientific™

CAS: 13010-19-0 Molecular Formula: C4H6ClNO Molecular Weight (g/mol): 119.55 MDL Number: MFCD00010384 InChI Key: RQAVSDINDRNIKL-UHFFFAOYSA-N Synonym: 3-chloropropyl isocyanate,3-chloropropylisocyanate,propane, 1-chloro-3-isocyanato,1-chloro-3-isocyanato-propane,chloropropylisocyanate,chloropropyl isocyanate,3-chloropropanisocyanate,chloro propyl isocyanate,acmc-20an5q,3-chloropropyl-isocyanate PubChem CID: 166752 IUPAC Name: 1-chloro-3-isocyanatopropane SMILES: ClCCCN=C=O

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Specifications

PubChem CID	166752
CAS	13010-19-0
Molecular Weight (g/mol)	119.55
MDL Number	MFCD00010384
SMILES	ClCCCN=C=O
Synonym	3-chloropropyl isocyanate,3-chloropropylisocyanate,propane, 1-chloro-3-isocyanato,1-chloro-3-isocyanato-propane,chloropropylisocyanate,chloropropyl isocyanate,3-chloropropanisocyanate,chloro propyl isocyanate,acmc-20an5q,3-chloropropyl-isocyanate
IUPAC Name	1-chloro-3-isocyanatopropane
InChI Key	RQAVSDINDRNIKL-UHFFFAOYSA-N
Molecular Formula	C4H6ClNO

2-(4-Isocyanatophenyl)pyrimidine, 90%, Thermo Scientific™

CAS: 216059-84-6 Molecular Formula: C11H7N3O Molecular Weight (g/mol): 197.20 MDL Number: MFCD09702380 InChI Key: VGGNOZLRRMBBQL-UHFFFAOYSA-N Synonym: 2-4-isocyanatophenyl pyrimidine,4-pyrimidin-2-ylbenzenisocyanate,4-pyrimidin-2-yl phenylisocyanate,pyrimidine,2-4-isocyanatophenyl,4-pyrimidin-2-yl phenyl isocyanate PubChem CID: 24229558 IUPAC Name: 2-(4-isocyanatophenyl)pyrimidine SMILES: O=C=NC1=CC=C(C=C1)C1=NC=CC=N1

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Specifications

PubChem CID	24229558
CAS	216059-84-6
Molecular Weight (g/mol)	197.20
MDL Number	MFCD09702380
SMILES	O=C=NC1=CC=C(C=C1)C1=NC=CC=N1
Synonym	2-4-isocyanatophenyl pyrimidine,4-pyrimidin-2-ylbenzenisocyanate,4-pyrimidin-2-yl phenylisocyanate,pyrimidine,2-4-isocyanatophenyl,4-pyrimidin-2-yl phenyl isocyanate
IUPAC Name	2-(4-isocyanatophenyl)pyrimidine
InChI Key	VGGNOZLRRMBBQL-UHFFFAOYSA-N
Molecular Formula	C11H7N3O

3-Nitrophenyl isocyanate, 97%, Thermo Scientific Chemicals

CAS: 3320-87-4 Molecular Formula: C7H4N2O3 Molecular Weight (g/mol): 164.12 MDL Number: MFCD00007220 InChI Key: GFFGYTMCNVMFAJ-UHFFFAOYSA-N Synonym: 3-nitrophenyl isocyanate,m-nitrophenyl isocyanate,benzene, 1-isocyanato-3-nitro,3-nitrophenylisocyanate,isocyanic acid, m-nitrophenyl ester,3-nitrobenzenisocyanate,m-nitrophenylisocyanate,3-nitropheny isocyanate,pubchem15729,acmc-1ckin PubChem CID: 76835 IUPAC Name: 1-isocyanato-3-nitrobenzene SMILES: [O-][N+](=O)C1=CC=CC(=C1)N=C=O

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Specifications

PubChem CID	76835
CAS	3320-87-4
Molecular Weight (g/mol)	164.12
MDL Number	MFCD00007220
SMILES	[O-][N+](=O)C1=CC=CC(=C1)N=C=O
Synonym	3-nitrophenyl isocyanate,m-nitrophenyl isocyanate,benzene, 1-isocyanato-3-nitro,3-nitrophenylisocyanate,isocyanic acid, m-nitrophenyl ester,3-nitrobenzenisocyanate,m-nitrophenylisocyanate,3-nitropheny isocyanate,pubchem15729,acmc-1ckin
IUPAC Name	1-isocyanato-3-nitrobenzene
InChI Key	GFFGYTMCNVMFAJ-UHFFFAOYSA-N
Molecular Formula	C7H4N2O3

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