Basic information
- CAS
2556-36-7- Standard SMILES
O=C=NC1CCC(N=C=O)CC1- InChIKey
CDMDQYCEEKCBGR-UHFFFAOYSA-N- Molecular formula
- C8H10N2O2
- Average molar mass
- 166.18 g/mol
- Monoisotopic mass
- 166.07422756
Names & identifiers
- Preferred name
- 1,4-Cyclohexane diisocyanate
- IUPAC
- 1,4-diisocyanatocyclohexane
- English name
- cyclohex-1,4-ylene diisocyanate
- Molecular formula
- C8H10N2O2
- Molecular weight
- 166.18
Names & synonyms
1,4-Diisocyanatocyclohexane2556-36-71,4-Cyclohexane diisocyanateCyclohexane, 1,4-diisocyanato-Cyclohexane diisocyanate1,4-cyclohexylenediisocyanate86P2MTQ76NDTXSID8062521RefChem:731731,4-CHDICDTXCID8037330219-869-4
Show more names
TRANS-1,4-CYCLOHEXAN1,4-Cyclohexylene isocyanate1,4-diisocyanate-cyclohexaneCYCLOHEXANE,1,4-DIISOCYANATO-1,4-cyclohexylene diisocyanate1,4-Bis(isocyanato)cyclohexane
616-193-57517-76-2Trans-1,4-Cyclohexane Diisocyanatetrans-1,4-Diisocyanatocyclohexanetrans-1,4-Cyclohexanediisocyanatecyclohex-1,4-ylene diisocyanateCyclohexane, 1,4-diisocyanato-, trans-cyclohexane-1,4-diisocyanate
Database identifiers
- CAS
2556-36-7、7517-76-2、7517-77-3- PubChem CID
- 17367
- DTXSID
DTXSID8062521- UNII
- 86P2MTQ76N
- EC Number
- 219-869-4、616-193-5
- Nikkaji
- J1.336.793K、J23.460E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 55 ℃ · 55℃
- Boiling point
- 136 ℃ · 136℃ (15 Torr)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- InChI
- InChI=1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2
- InChIKey
- CDMDQYCEEKCBGR-UHFFFAOYSA-N
- SMILES
- C1(N=C=O)CCC(N=C=O)CC1
- EPA Substance Registry System
- 1 · 1,4-Cyclohexane diisocyanate (2556-36-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319-H332-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312
- RIDADR
- 2922 · 2922
- HazardClass
- 8 · 8
- PackingGroup
- II
- REACH Registrations
- Active
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
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 1,4-CYCLOHEXANE DIISOCYANATE, 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, 1,4-diisocyanato-, trans-: ACTIVE
Applications
Uses1,4-Bis(isocyanato)cyclohexane is a reagent used in the synthesis of flame retardants based upon polyurethane.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.
Upstream & downstream products
Upstream raw materials
Suppliers55 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
2 records
Compound notes
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