cyclohexanecarbonitrile

• ChemBase ID: 84781
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: N#CC1CCCCC1
• Canonical SMILES: N#CC1CCCCC1
• InChI: InChI=1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarbonitrile
• IUPAC Traditional name: cyclohexanecarbonitrile
• Synonyms: Cyclohexanecarbonitrile; Cyanocyclohexane; Cyclohexanecarbonitrile; 环己甲腈

Database IDs

• CAS Number: 766-05-2
• EC Number: 212-157-4
• MDL Number: MFCD00040444
• PubChem SID: 162071897; 24850230
• PubChem CID: 69834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9481053
• LogD (pH = 7.4): 1.9481053
• Log P: 1.9481053
• Molar Refractivity: 32.8252 cm^3
• Polarizability: 12.736512 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11 °C(lit.); 11°C
• Boiling Point: 75-76 °C/16 mmHg(lit.); 75-76°C/16mm
• Flash Point: 149 °F; 65 °C; 65°C
• Density: 0.919; 0.919 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4505(lit.)

Safety Information

• Storage Warning: Toxic
• RTECS: GU7280000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H11CN

DETAILS

Sigma Aldrich - 168041

Packaging
25, 100 mL in glass bottle