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.

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1 – 15 of 153 results

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2-Chloroethyl isocyanate, 98%

CAS: 1943-83-5 Molecular Formula: C₃H₄ClNO Molecular Weight (g/mol): 105.52 MDL Number: MFCD00002043 InChI Key: BCMYXYHEMGPZJN-UHFFFAOYSA-N Synonym: 2-chloroethyl isocyanate,2-chloroethylisocyanate,chloroethylisocyanate,ethane, 1-chloro-2-isocyanato,2-chlorethylisokyanat,2-chloro ethyl isocyanate,isocyanic acid, 2-chloroethyl ester,1-chloro-2-isocyanato-ethane,2-chlorethylisokyanat czech,.beta.-chloroethylisocyanate PubChem CID: 16035 IUPAC Name: 1-chloro-2-isocyanatoethane SMILES: C(CCl)N=C=O

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Specifications

PubChem CID	16035
CAS	1943-83-5
Molecular Weight (g/mol)	105.52
MDL Number	MFCD00002043
SMILES	C(CCl)N=C=O
Synonym	2-chloroethyl isocyanate,2-chloroethylisocyanate,chloroethylisocyanate,ethane, 1-chloro-2-isocyanato,2-chlorethylisokyanat,2-chloro ethyl isocyanate,isocyanic acid, 2-chloroethyl ester,1-chloro-2-isocyanato-ethane,2-chlorethylisokyanat czech,.beta.-chloroethylisocyanate
IUPAC Name	1-chloro-2-isocyanatoethane
InChI Key	BCMYXYHEMGPZJN-UHFFFAOYSA-N
Molecular Formula	C₃H₄ClNO

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Octyl isocyanate, 99%

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

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1-Naphthyl isocyanate, 99%

CAS: 86-84-0 InChI Key: BDQNKCYCTYYMAA-UHFFFAOYSA-N Synonym: 1-naphthyl isocyanate,naphthalene, 1-isocyanato,alpha-naphthyl isocyanate,isocyanatonaphthalene,1-naphthylisocyanate,1-isocyanato-naphthalene,unii-5lh2p0691e,1-isocyanatonapthalene,isocyanic acid 1-naphthyl ester,isocyanic acid, 1-naphthyl ester PubChem CID: 66589 IUPAC Name: 1-isocyanatonaphthalene SMILES: C1=CC=C2C(=C1)C=CC=C2N=C=O

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Specifications

PubChem CID	66589
CAS	86-84-0
SMILES	C1=CC=C2C(=C1)C=CC=C2N=C=O
Synonym	1-naphthyl isocyanate,naphthalene, 1-isocyanato,alpha-naphthyl isocyanate,isocyanatonaphthalene,1-naphthylisocyanate,1-isocyanato-naphthalene,unii-5lh2p0691e,1-isocyanatonapthalene,isocyanic acid 1-naphthyl ester,isocyanic acid, 1-naphthyl ester
IUPAC Name	1-isocyanatonaphthalene
InChI Key	BDQNKCYCTYYMAA-UHFFFAOYSA-N

Trichloroacetyl isocyanate, NMR grade

CAS: 3019-71-4 Molecular Formula: C3Cl3NO2 Molecular Weight (g/mol): 188.39 MDL Number: MFCD00002033 InChI Key: GRNOZCCBOFGDCL-UHFFFAOYSA-N Synonym: trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade PubChem CID: 76400 IUPAC Name: 2,2,2-trichloroacetyl isocyanate SMILES: ClC(Cl)(Cl)C(=O)N=C=O

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Specifications

PubChem CID	76400
CAS	3019-71-4
Molecular Weight (g/mol)	188.39
MDL Number	MFCD00002033
SMILES	ClC(Cl)(Cl)C(=O)N=C=O
Synonym	trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade
IUPAC Name	2,2,2-trichloroacetyl isocyanate
InChI Key	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Molecular Formula	C3Cl3NO2

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Benzoyl isocyanate, 90%, Tech.

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

6-Isocyanatochroman, 97%, Thermo Scientific™

CAS: 1002727-87-8 Molecular Formula: C10H9NO2 Molecular Weight (g/mol): 175.187 MDL Number: MFCD12198109 InChI Key: YNAWMZLOWDUDQF-UHFFFAOYSA-N Synonym: 6-isocyanatochroman,6-isocyanato-3,4-dihydro-2h-1-benzopyran,chroman-6-isocyanate PubChem CID: 43811033 IUPAC Name: 6-isocyanato-3,4-dihydro-2H-chromene SMILES: C1CC2=C(C=CC(=C2)N=C=O)OC1

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Specifications

PubChem CID	43811033
CAS	1002727-87-8
Molecular Weight (g/mol)	175.187
MDL Number	MFCD12198109
SMILES	C1CC2=C(C=CC(=C2)N=C=O)OC1
Synonym	6-isocyanatochroman,6-isocyanato-3,4-dihydro-2h-1-benzopyran,chroman-6-isocyanate
IUPAC Name	6-isocyanato-3,4-dihydro-2H-chromene
InChI Key	YNAWMZLOWDUDQF-UHFFFAOYSA-N
Molecular Formula	C10H9NO2

3-Isocyanato-5-methyl-2-phenylfuran, 97%, Thermo Scientific™

CAS: 898289-18-4 Molecular Formula: C12H9NO2 Molecular Weight (g/mol): 199.209 MDL Number: MFCD09025851 InChI Key: GDLFJANXKGIZKA-UHFFFAOYSA-N Synonym: 5-methyl-2-phenylfuran-3-isocyanate,furan,3-isocyanato-5-methyl-2-phenyl PubChem CID: 18525836 IUPAC Name: 3-isocyanato-5-methyl-2-phenylfuran SMILES: CC1=CC(=C(O1)C2=CC=CC=C2)N=C=O

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Specifications

PubChem CID	18525836
CAS	898289-18-4
Molecular Weight (g/mol)	199.209
MDL Number	MFCD09025851
SMILES	CC1=CC(=C(O1)C2=CC=CC=C2)N=C=O
Synonym	5-methyl-2-phenylfuran-3-isocyanate,furan,3-isocyanato-5-methyl-2-phenyl
IUPAC Name	3-isocyanato-5-methyl-2-phenylfuran
InChI Key	GDLFJANXKGIZKA-UHFFFAOYSA-N
Molecular Formula	C12H9NO2

1-Isocyanato-2-(phenoxymethyl)benzene, 97%, Thermo Scientific™

CAS: 910037-00-2 Molecular Formula: C14H11NO2 Molecular Weight (g/mol): 225.25 MDL Number: MFCD09025892 InChI Key: FGEXXDXHIUWRRS-UHFFFAOYSA-N Synonym: 1-isocyanato-2-phenoxymethyl benzene,2-phenoxymethyl benzenisocyanate PubChem CID: 18525894 IUPAC Name: 1-isocyanato-2-(phenoxymethyl)benzene SMILES: O=C=NC1=CC=CC=C1COC1=CC=CC=C1

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Specifications

PubChem CID	18525894
CAS	910037-00-2
Molecular Weight (g/mol)	225.25
MDL Number	MFCD09025892
SMILES	O=C=NC1=CC=CC=C1COC1=CC=CC=C1
Synonym	1-isocyanato-2-phenoxymethyl benzene,2-phenoxymethyl benzenisocyanate
IUPAC Name	1-isocyanato-2-(phenoxymethyl)benzene
InChI Key	FGEXXDXHIUWRRS-UHFFFAOYSA-N
Molecular Formula	C14H11NO2

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4-Cyanophenyl isocyanate, 95%, Thermo Scientific Chemicals

CAS: 40465-45-0 Molecular Formula: C₈H₄N₂O Molecular Weight (g/mol): 144.13 MDL Number: MFCD00037038 InChI Key: TVSXDZNUTPLDKY-UHFFFAOYSA-N PubChem CID: 170380 IUPAC Name: 4-isocyanatobenzonitrile SMILES: C1=CC(=CC=C1C#N)N=C=O

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Specifications

PubChem CID	170380
CAS	40465-45-0
Molecular Weight (g/mol)	144.13
MDL Number	MFCD00037038
SMILES	C1=CC(=CC=C1C#N)N=C=O
IUPAC Name	4-isocyanatobenzonitrile
InChI Key	TVSXDZNUTPLDKY-UHFFFAOYSA-N
Molecular Formula	C₈H₄N₂O

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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

4-(4-Isocyanatophenoxy)tetrahydropyran, 97%, Thermo Scientific™

CAS: 892501-94-9 Molecular Formula: C12H13NO3 Molecular Weight (g/mol): 219.24 MDL Number: MFCD09702366 InChI Key: ZGNHUEWFJQLPDN-UHFFFAOYSA-N Synonym: 4-4-isocyanatophenoxy oxane,4-4-isocyanatophenoxy tetrahydropyran,4-4-isocyanatophenoxy tetrahydro-2h-pyran,2h-pyran,tetrahydro-4-4-isocyanatophenoxy,4-tetrahydro-2h-pyran-4-yl oxy phenyl isocyanate,1-isocyanato-4-tetrahydro-2h-pyran-4-yl oxy benzene,4-2h-3,4,5,6-tetrahydropyran-4-yloxy benzenisocyanate PubChem CID: 24229521 IUPAC Name: 4-(4-isocyanatophenoxy)oxane SMILES: C1COCCC1OC2=CC=C(C=C2)N=C=O

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Specifications

PubChem CID	24229521
CAS	892501-94-9
Molecular Weight (g/mol)	219.24
MDL Number	MFCD09702366
SMILES	C1COCCC1OC2=CC=C(C=C2)N=C=O
Synonym	4-4-isocyanatophenoxy oxane,4-4-isocyanatophenoxy tetrahydropyran,4-4-isocyanatophenoxy tetrahydro-2h-pyran,2h-pyran,tetrahydro-4-4-isocyanatophenoxy,4-tetrahydro-2h-pyran-4-yl oxy phenyl isocyanate,1-isocyanato-4-tetrahydro-2h-pyran-4-yl oxy benzene,4-2h-3,4,5,6-tetrahydropyran-4-yloxy benzenisocyanate
IUPAC Name	4-(4-isocyanatophenoxy)oxane
InChI Key	ZGNHUEWFJQLPDN-UHFFFAOYSA-N
Molecular Formula	C12H13NO3

2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate, 97%, Thermo Scientific™

CAS: 87254-55-5 Molecular Formula: C11H11NO2 Molecular Weight (g/mol): 189.214 MDL Number: MFCD09025825 InChI Key: JTJCJMYVKXVWIJ-UHFFFAOYSA-N Synonym: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate,7-isocyanato-2,2-dimethyl-2,3-dihydro-1-benzofuran,2,2-dimethyl-2,3-dihydrobenzo b furan-7-isocyanate,benzofuran,2,3-dihydro-7-isocyanato-2,2-dimethyl PubChem CID: 18525712 IUPAC Name: 7-isocyanato-2,2-dimethyl-3H-1-benzofuran SMILES: CC1(CC2=C(O1)C(=CC=C2)N=C=O)C

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Specifications

PubChem CID	18525712
CAS	87254-55-5
Molecular Weight (g/mol)	189.214
MDL Number	MFCD09025825
SMILES	CC1(CC2=C(O1)C(=CC=C2)N=C=O)C
Synonym	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate,7-isocyanato-2,2-dimethyl-2,3-dihydro-1-benzofuran,2,2-dimethyl-2,3-dihydrobenzo b furan-7-isocyanate,benzofuran,2,3-dihydro-7-isocyanato-2,2-dimethyl
IUPAC Name	7-isocyanato-2,2-dimethyl-3H-1-benzofuran
InChI Key	JTJCJMYVKXVWIJ-UHFFFAOYSA-N
Molecular Formula	C11H11NO2

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Benzyl isocyanate, 99+%

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

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4-Nitrophenyl isocyanate, 98%

CAS: 100-28-7 Molecular Formula: C₇H₄N₂O₃ Molecular Weight (g/mol): 164.12 InChI Key: GFNKTLQTQSALEJ-UHFFFAOYSA-N Synonym: 4-nitrophenyl isocyanate,p-nitrophenyl isocyanate,benzene, 1-isocyanato-4-nitro,4-nitrophenylisocyanate,p-nitrophenylisocyanate,isocyanic acid, p-nitrophenyl ester,1-isocyanato-4-nitro-benzene,isocyanic acid 4-nitrophenyl ester,timtec-bb sbb006628,4-nitrobenzenisocyanate PubChem CID: 66012 IUPAC Name: 1-isocyanato-4-nitrobenzene SMILES: C1=CC(=CC=C1N=C=O)[N+](=O)[O-]

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Specifications

PubChem CID	66012
CAS	100-28-7
Molecular Weight (g/mol)	164.12
SMILES	C1=CC(=CC=C1N=C=O)[N+](=O)[O-]
Synonym	4-nitrophenyl isocyanate,p-nitrophenyl isocyanate,benzene, 1-isocyanato-4-nitro,4-nitrophenylisocyanate,p-nitrophenylisocyanate,isocyanic acid, p-nitrophenyl ester,1-isocyanato-4-nitro-benzene,isocyanic acid 4-nitrophenyl ester,timtec-bb sbb006628,4-nitrobenzenisocyanate
IUPAC Name	1-isocyanato-4-nitrobenzene
InChI Key	GFNKTLQTQSALEJ-UHFFFAOYSA-N
Molecular Formula	C₇H₄N₂O₃

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Isophorone diisocyanate, mixture of isomers, 98%

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

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