1,3-bis(isocyanatomethyl)cyclohexane

• ChemBase ID: 146342
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C1CC(CC(C1)CN=C=O)CN=C=O
• Canonical SMILES: O=C=NCC1CCCC(C1)CN=C=O
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(isocyanatomethyl)cyclohexane
• IUPAC Traditional name: 1,3-bis(isocyanatomethyl)cyclohexane
• Synonyms: 1,3-Bis(isocyanatomethyl)cyclohexane; 1,3-二(异氰酸根合甲基)环己烷

Database IDs

• CAS Number: 38661-72-2
• MDL Number: MFCD00129947
• PubChem SID: 162240540; 24865341
• PubChem CID: 53172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4759154
• LogD (pH = 7.4): 1.4759154
• Log P: 1.4759154
• Molar Refractivity: 50.5604 cm^3
• Polarizability: 19.45385 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.101 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Vapor Pressure: 0.4 mmHg ( 98 °C)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 99%
• Linear Formula: C6H10(CH2NCO)2

DETAILS

Sigma Aldrich - 405949

Packaging
500 mL in glass bottle