2-(cyclohex-1-en-1-yl)acetonitrile

• ChemBase ID: 91428
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: N#CCC1=CCCCC1
• Canonical SMILES: N#CCC1=CCCCC1
• InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2
• InChIKey: OYEXEQFKIPJKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)acetonitrile
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)acetonitrile
• Synonyms: 1-Cyclohexenylacetonitrile; 1-Cyclohexene-1-acetonitrile; 1-Cyclohexenylacetonitrile; 2-(cyclohex-1-en-1-yl)acetonitrile; 1-环己烯乙腈; 1-环己烯基乙腈

Database IDs

• CAS Number: 6975-71-9
• EC Number: 230-235-6
• MDL Number: MFCD00001566
• PubChem SID: 162078127; 24892311
• PubChem CID: 81461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7311274
• LogD (pH = 7.4): 1.7311274
• Log P: 1.7311274
• Molar Refractivity: 38.2503 cm^3
• Polarizability: 14.343482 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144 °C/90 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 0.947 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)
• Hydrophobicity(logP): 1.972

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39
• 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

Product Information

• Purity: 92%; 95%; 97%
• Linear Formula: C6H9CH2CN

DETAILS

MP Biomedicals - 05211913

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C103403

Other Notes
remainder cyclohexylideneacetonitrile
Packaging
10, 100 g in glass bottle