1,4-Bis(isocyanatomethyl)cyclohexane

HCID 61504

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 10347-54-3
Standard SMILES: O=C=NCC1CCC(CN=C=O)CC1
InChIKey: ROHUXHMNZLHBSF-UHFFFAOYSA-N
Molecular formula: C10H14N2O2
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.10552769

Names & identifiers

Preferred name: 1,4-Bis(isocyanatomethyl)cyclohexane
IUPAC: 1,4-bis(isocyanatomethyl)cyclohexane
English name: 1,4-bis(isocyanatomethyl)cyclohexane
Molecular formula: C10H14N2O2
Molecular weight: 194.23

Names & synonyms

1,4-BIS(ISOCYANATOMETHYL)CYCLOHEXANE10347-54-3EINECS 233-757-21,4-Bis(aminomethyl)cyclohexane diisocyanate1,4-Cyclohexane bis(methylisocyanate)Cyclohexane, 1,4-bis(isocyanatomethyl)-DTXSID2065046RefChem:73143DTXCID5032810233-757-21,4-Bis(methylisocyanate)cyclohexaneSCHEMBL44332

Show more names

CYCLOHEXANE,1,4-BIS(ISOCYANATOMETHYL)-1,4-Cyclohexanebis(methylene isocyanate)[(1,4-Cyclohexanediyl)bismethylene]diisocyanate[(Cyclohexane-1,4-diyl)bismethylene]bisisocyanate

1,4-Bis(methylisocyanate)cyclohexane [Diisocyanates]SCHEMBL1081546SCHEMBL1081557ROHUXHMNZLHBSF-AOOOYVTPSA-NROHUXHMNZLHBSF-MGCOHNPYSA-N1,4-diisocyanato methylcyclohexaneDTXSID6010315011,4-bis(isocyanatomethyl)-cyclohexane

Database identifiers

CAS: 10347-54-3、98458-83-4
PubChem CID: 61504
DTXSID: DTXSID2065046
EC Number: 233-757-2、825-609-6
Nikkaji: J173.799F、J3.483.313C、J3.676.225J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Boiling point: 294 ℃ · 294℃
Density: 1.14 · 1.14
Flash point: 119 ℃ · 119℃
EPA Substance Registry System: 1 · 1,4-Bis(isocyanatomethyl)cyclohexane (10347-54-3)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 330 · H330-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P331, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: Active Update: 11-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26702

DOT LabelPoison

Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Reactive GroupIsocyanates and Isothiocyanates

Reactivity Profile · 1 item

Isocyanates and thioisocyanates, such as 1,4-BIS(METHYLISOCYANATE)CYCLOHEXANE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].

Safety & protection

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Isolation and EvacuationExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Personal Protective Equipment (PPE)Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H330-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexane, 1,4-bis(isocyanatomethyl)-: INACTIVE

Applications

Uses1,4-Bis(isocyanatomethyl)cyclohexane is a reagent used in the manufacture of poly/thiourethane- optical-based materials.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.