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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

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

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
2

1,3-Bis(isocyanatomethyl)cyclohexane (cis- and trans- mixture) 99.0+%, TCI America™

CAS: 38661-72-2 Molecular Formula: C10H14N2O2 Molecular Weight (g/mol): 194.23 MDL Number: MFCD00129947 InChI Key: XSCLFFBWRKTMTE-UHFFFAOYNA-N PubChem CID: 53172 IUPAC Name: 1,3-bis(isocyanatomethyl)cyclohexane SMILES: O=C=NCC1CCCC(CN=C=O)C1

PubChem CID 53172
CAS 38661-72-2
Molecular Weight (g/mol) 194.23
MDL Number MFCD00129947
SMILES O=C=NCC1CCCC(CN=C=O)C1
IUPAC Name 1,3-bis(isocyanatomethyl)cyclohexane
InChI Key XSCLFFBWRKTMTE-UHFFFAOYNA-N
Molecular Formula C10H14N2O2
3

Isophorone Diisocyanate (mixture of isomers) 99.0+%, TCI America™

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

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
4

Hexamethylene Diisocyanate 98.0+%, TCI America™

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

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
5

m-Xylylene Diisocyanate 98.0+%, TCI America™

CAS: 3634-83-1 Molecular Formula: C10H8N2O2 Molecular Weight (g/mol): 188.19 MDL Number: MFCD00019917 InChI Key: RTTZISZSHSCFRH-UHFFFAOYSA-N Synonym: 1,3-Bis(isocyanatomethyl)benzene, Isocyanic Acid 1,3-Phenylenedimethylene Ester, m-Xylene Diisocyanate PubChem CID: 19262 IUPAC Name: 1,3-bis(isocyanatomethyl)benzene SMILES: O=C=NCC1=CC(CN=C=O)=CC=C1

PubChem CID 19262
CAS 3634-83-1
Molecular Weight (g/mol) 188.19
MDL Number MFCD00019917
SMILES O=C=NCC1=CC(CN=C=O)=CC=C1
Synonym 1,3-Bis(isocyanatomethyl)benzene, Isocyanic Acid 1,3-Phenylenedimethylene Ester, m-Xylene Diisocyanate
IUPAC Name 1,3-bis(isocyanatomethyl)benzene
InChI Key RTTZISZSHSCFRH-UHFFFAOYSA-N
Molecular Formula C10H8N2O2
6

Dicyclohexylmethane 4,4'-Diisocyanate (mixture of isomers) 90.0+%, TCI America™

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

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
7

m-Tolyl Isocyanate 99.0+%, TCI America™

CAS: 621-29-4 Molecular Formula: C8H7NO Molecular Weight (g/mol): 133.15 MDL Number: MFCD00002021 InChI Key: CPPGZWWUPFWALU-UHFFFAOYSA-N Synonym: m-tolyl isocyanate,benzene, 1-isocyanato-3-methyl,meta-tolyl isocyanate,m-tolylisocyanate,m-isocyanatotoluene,3-methylphenyl isocyanate,3-tolyl isocyanate,3-methylphenylisocyanate,1-isocyanato-3-methyl-benzene,m-methylphenyl isocyanate PubChem CID: 69303 IUPAC Name: 1-isocyanato-3-methylbenzene SMILES: CC1=CC=CC(=C1)N=C=O

PubChem CID 69303
CAS 621-29-4
Molecular Weight (g/mol) 133.15
MDL Number MFCD00002021
SMILES CC1=CC=CC(=C1)N=C=O
Synonym m-tolyl isocyanate,benzene, 1-isocyanato-3-methyl,meta-tolyl isocyanate,m-tolylisocyanate,m-isocyanatotoluene,3-methylphenyl isocyanate,3-tolyl isocyanate,3-methylphenylisocyanate,1-isocyanato-3-methyl-benzene,m-methylphenyl isocyanate
IUPAC Name 1-isocyanato-3-methylbenzene
InChI Key CPPGZWWUPFWALU-UHFFFAOYSA-N
Molecular Formula C8H7NO
8

p-Tolyl isocyanate, 99%

CAS: 622-58-2 Molecular Formula: C8H7NO Molecular Weight (g/mol): 133.15 InChI Key: MGYGFNQQGAQEON-UHFFFAOYSA-N Synonym: p-tolyl isocyanate,4-tolyl isocyanate,4-methylphenyl isocyanate,p-isocyanatotoluene,4-isocyanatotoluene,p-toluene isocyanate,p-methylphenyl isocyanate,benzene, 1-isocyanato-4-methyl,p-tolylisocyanate,1-isocyanato-4-methyl-benzene PubChem CID: 69325 ChEBI: CHEBI:53732 IUPAC Name: 1-isocyanato-4-methylbenzene SMILES: CC1=CC=C(C=C1)N=C=O

PubChem CID 69325
CAS 622-58-2
Molecular Weight (g/mol) 133.15
ChEBI CHEBI:53732
SMILES CC1=CC=C(C=C1)N=C=O
Synonym p-tolyl isocyanate,4-tolyl isocyanate,4-methylphenyl isocyanate,p-isocyanatotoluene,4-isocyanatotoluene,p-toluene isocyanate,p-methylphenyl isocyanate,benzene, 1-isocyanato-4-methyl,p-tolylisocyanate,1-isocyanato-4-methyl-benzene
IUPAC Name 1-isocyanato-4-methylbenzene
InChI Key MGYGFNQQGAQEON-UHFFFAOYSA-N
Molecular Formula C8H7NO
9

Medchemexpress LLC 2-Amino-5-methylbenzoic acid | 2941-78-8 | 151.16 | 500 G
SDP

2-Amino-5-methylbenzoic Acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research. It is an impurity of cetilistat.

  • Biochemical reagent
  • Biological material or organic compound
  • Used for life science related research
  • Off-white to light yellow solid appearance
  • Purity of 99.8%
  • Molecular weight of 151.16
  • Store powder at -20°C for 3 years or 4°C for 2 years
  • Store in solvent at -80°C for 6 months or -20°C for 1 month

ENCOMPASS_PREFERRED
10

Medchemexpress LLC 2-Amino-3-methylbenzoic acid | 4389-45-1 | 99.98% | 151.17 | 500 G
SDP

2-Amino-3-methylbenzoic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as an intermediate in organic synthesis.

  • Used as a biochemical reagent
  • Can be used as a biological material or organic compound for life science-related research
  • Used as an intermediate in organic synthesis (in vitro)
  • For research use only
  • Not sold to patients

ENCOMPASS_PREFERRED
11

Medchemexpress LLC 1-(3-Chloropropyl)-3-(trifluoromethyl)benzene | 82258-76-2 | 99.69% | 222.64 | 500 MG
SDP

1-(3-Chloropropyl)-3-(trifluoromethyl)benzene, also known as CicalcetImpurity68, is a drug intermediate used in the synthesis of various active compounds. It is sold for research purposes only.

  • High purity for reliable research results.
  • Available in multiple package sizes for varying research needs.
  • Can be shipped at room temperature in continental US.
  • Storage recommendations for optimal stability.

ENCOMPASS_PREFERRED
12

Sigma Aldrich 4,4'-Methylenebis(cyclohexyl isocyanate), mixture of isomers

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
Percent Purity 90%
Linear Formula CH2(C6H10NCO)2
CAS 5124-30-1
Molecular Weight (g/mol) 262.35
MDL Number MFCD00015405
Refractive Index n20/D 1.497 (literature)
Synonym HMDI; Hydrogenated MDI
RTECS Number NQ9250000
Recommended Storage Room Temperature
Molecular Formula C15H22N2O2
EINECS Number 225-863-2
Density 1.066 g/mL (at 25°C)
Melting Point 26°C
13

Sigma Aldrich Cyclohexyl isocyanate

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
Boiling Point 168°C to 170°C (lit.)
Percent Purity 98%
Linear Formula C6H11NCO
CAS 3173-53-3
Biological Activity Respiratory System
Molecular Weight (g/mol) 125.17
MDL Number MFCD00003840
Refractive Index n20/D 1.455 (literature)
RTECS Number NQ8650000
Recommended Storage Room Temperature
Molecular Formula C7H11NO
EINECS Number 221-639-3
Density 0.98 g/mL (at 25°C (literature))
14

Sigma Aldrich Octadecyl isocyanate

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
Boiling Point 172°C to 173°C (5 mmHg)
Linear Formula CH3(CH2)17 NCO
CAS 112-96-9
Molecular Weight (g/mol) 295.5
MDL Number MFCD00002041
Refractive Index n20/D 1.45 (literature)
RTECS Number NR0140000
Recommended Storage 2°C to 8°C
Molecular Formula C19H37NO
EINECS Number 204-019-7
Density 0.847 g/mL (at 25°C (literature))
Melting Point 15°C to 16°C (lit.)
15

Sigma Aldrich Phenyl isocyanate

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
Boiling Point 162°C to 163°C (lit.)
Linear Formula C6H5NCO
Molecular Weight (g/mol) 119.12
Density 1.096 g/mL (at 25°C (literature))
Percent Purity ≥98%
CAS 103-71-9
MDL Number MFCD00001994
Refractive Index n20/D 1.535 (literature)
Synonym Isocyanatobenzene; PhNCO
RTECS Number DA3675000
Recommended Storage 2°C to 8°C
Molecular Formula C7H5NO
EINECS Number 203-137-6
Melting Point -30°C (lit.)