1,3-Bis(isocyanatomethyl)cyclohexane
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Basic information
- CAS
38661-72-2- Standard SMILES
O=C=NCC1CCCC(CN=C=O)C1- InChIKey
XSCLFFBWRKTMTE-UHFFFAOYSA-N- Molecular formula
- C10H14N2O2
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.10552769
Names & identifiers
- Preferred name
- 1,3-Bis(isocyanatomethyl)cyclohexane
- IUPAC
- 1,3-bis(isocyanatomethyl)cyclohexane
- English name
- 1,3-Bis(isocyanatomethyl)cyclohexane
- Molecular formula
- C10H14N2O2
- Molecular weight
- 194.23
Names & synonyms
1,3-Bis(isocyanatomethyl)cyclohexane38661-72-21,3-Bis(methylisocyanate)cyclohexaneDTXSID6044933Cyclohexane, 1,3-bis(isocyanatomethyl)-EYM450423GDTXCID4024933J173.798HRefChem:4140371,3-bis(NCOMe)cyclohexane609-567-4UNII-EYM450423G
Show more names
1,3-bis(isocyanatomethyl)-cyclohexanCYCLOHEXANE,1,3-BIS(ISOCYANATOMETHYL)-? 1,3-bis(isocyanate-methyl)cyclohexane,1,3-Bis(isocyanatoMethyl)cyclohexane H6XDI/ 1,3-Bis(isocyanatomethyl)cyclohexane1,3-Cyclohexanediylbis(methylene)diisocyanate(1,3-Cyclohexanediylbismethylene)bisisocyanate1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANEPRE-POLYMER[(1,3-Cyclohexanediyl)bismethylene]bisisocyanate
13-bis(isocyanatomethyl)cyclohexaneMFCD0012994775138-76-0Takenate 6001,3-Bis(methylisocyanate)cyclohexane [Diisocyanates][3-(isocyanatomethyl)cyclohexyl]methanisocyanateISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-SCHEMBL43488
Database identifiers
- CAS
38661-72-2、75138-76-0- PubChem CID
- 53172
- DTXSID
DTXSID6044933- ChEMBL
CHEMBL3184736- EC Number
- 609-567-4
- Nikkaji
- J173.798H
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 239
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physicochemical properties
- Boiling point
- 294.4 · 294.4±13.0 °C(Predicted)
- Density
- 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
- vapor pressure
- 0.4 mm · 0.4 mm Hg ( 98 °C)
- refractive index
- 20 · n20/D 1.485(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 0 · 0-10°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- 1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
- InChIKey
- XSCLFFBWRKTMTE-UHFFFAOYSA-N
- SMILES
- O=C=NCC1CCCC(CN=C=O)C1
- LogP
- 3.92 at · 3.92 at 25℃ and pH7
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-
Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064
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
Isocyanates and thioisocyanates, such as 1,3-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)].
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclohexane, 1,3-bis(isocyanatomethyl)-: ACTIVE
Applications
Uses1,3-Bis(isocyanatomethyl)cyclohexane (Mixture of Cis and Trans) is a reactant used in the synthesis of ionic polyurethanes as a family of poly(ionic) liquids which efficiently can capture CO2 in an effort to curb emissions.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.
Related reactions
8 records
Compound notes
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