(isocyanatomethyl)cyclohexane

• ChemBase ID: 153007
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C1CCC(CC1)CN=C=O
• Canonical SMILES: O=C=NCC1CCCCC1
• InChI: InChI=1S/C8H13NO/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
• InChIKey: DUDXQIXWPJMPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isocyanatomethyl)cyclohexane
• IUPAC Traditional name: (isocyanatomethyl)cyclohexane
• Synonyms: Cyclohexanemethyl isocyanate; 异氰酸环己甲酯

Database IDs

• CAS Number: 51163-24-7
• MDL Number: MFCD03701631
• PubChem SID: 24874774; 162247148
• PubChem CID: 3414518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0716639
• LogD (pH = 7.4): 2.0716639
• Log P: 2.0716639
• Molar Refractivity: 39.0832 cm^3
• Polarizability: 15.230217 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4610(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H11CH2NCO

DETAILS

Sigma Aldrich - 571997

Packaging
1, 5 g in glass bottle