cyclohex-1-ene-1-carbonitrile

• ChemBase ID: 152136
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: C1CCC(=CC1)C#N
• Canonical SMILES: N#CC1=CCCCC1
• InChI: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2
• InChIKey: GTMWGXABXQTZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-ene-1-carbonitrile
• IUPAC Traditional name: cyclohex-1-ene-1-carbonitrile
• Synonyms: 1-Cyclohexene-1-carbonitrile; 1-Cyanocyclohexene; Cyclohexene-1-carbonitrile; CYCLOHEXENE-1-CARBONITRILE; 环己烯-1-腈; 环己烯-1-甲腈; 3-环己烯-1-腈

Database IDs

• CAS Number: 1855-63-6
• EC Number: 217-454-2
• MDL Number: MFCD00013772
• Beilstein Number: 385837
• PubChem SID: 24857592; 162246281
• PubChem CID: 74619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9651598
• LogD (pH = 7.4): 1.9651598
• Log P: 1.9651598
• Molar Refractivity: 33.7011 cm^3
• Polarizability: 12.498306 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-88°C/17mm
• Flash Point: 181.4 °F; 83 °C; 83°C(181°F)
• Density: 0.946 g/mL at 20 °C(lit.); 0.947
• Refractive Index: 1.4820; n20/D 1.482(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 22
• Safety Statements: 23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H227
• GHS Precautionary statements: P210-P261-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%; 97%; 98%
• Empirical Formula (Hill Notation): C7H9N

DETAILS

Sigma Aldrich - 29252

Packaging
10 mL in glass bottle