2-cyclohexyl-2-phenylacetonitrile

• ChemBase ID: 287158
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: N#CC(C1CCCCC1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C14H17N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2
• InChIKey: IZSWBXTYTALSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-phenylacetonitrile
• IUPAC Traditional name: 2-cyclohexyl-2-phenylacetonitrile
• Synonyms: 2-Cyclohexyl-2-phenylacetonitrile; alpha-Phenylcyclohexaneacetonitrile; alpha-Cyclohexylphenylacetonitrile; α-环己基苯乙腈

Database IDs

• CAS Number: 3893-23-0
• EC Number: 223-442-8
• MDL Number: MFCD00019362
• Beilstein Number: 2051115
• PubChem SID: 180672689
• PubChem CID: 95302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.813497
• LogD (pH = 7.4): 3.813497
• Log P: 3.813497
• Molar Refractivity: 62.0698 cm^3
• Polarizability: 24.206352 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.549114

PROPERTIES

Physical Property

• Melting Point: 52-56°C
• Boiling Point: 137-140°C/3mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%