(1r,4r)-1,4-diisocyanatocyclohexane

• ChemBase ID: 147361
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1[C@@H](CC[C@H](C1)N=C=O)N=C=O
• Canonical SMILES: O=C=N[C@@H]1CC[C@H](CC1)N=C=O
• InChI: InChI=1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2/t7-,8-
• InChIKey: CDMDQYCEEKCBGR-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-1,4-diisocyanatocyclohexane
• IUPAC Traditional name: (1r,4r)-1,4-diisocyanatocyclohexane
• Synonyms: trans-1,4-Cyclohexylene diisocyanate; trans-1,4-Cyclohexylene diisocyanate; trans-1,4-Diisocyanatocyclohexane; trans-1,4-Cyclohexane diisocyanate; 反-1,4-环己基二异氰酸酯

Database IDs

• CAS Number: 7517-76-2
• EC Number: 000-000-0
• MDL Number: MFCD00074787
• Beilstein Number: 2804862
• PubChem SID: 24856323; 162241550
• PubChem CID: 17367

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84589
• LogD (pH = 7.4): 0.84589
• Log P: 0.84589
• Molar Refractivity: 41.0988 cm^3
• Polarizability: 15.803332 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.); 59-62°C
• Boiling Point: 145-146°C/32mm
• Vapor Pressure: <0.02 mmHg ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: GU9642500
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 23/24/25-34-42/43; 23/25-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H315-H317-H335-H334-H318; H301-H311-H314-H331-H334
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 97%
• Linear Formula: C6H10(NCO)2

DETAILS

Sigma Aldrich - 269360

Packaging
5 g in glass bottle