(2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile

• ChemBase ID: 296062
• Molecular Formular: C15H10ClN
• Molecular Mass: 239.6996
• Monoisotopic Mass: 239.05017701
• SMILES: c1ccc(cc1)/C=C(/C#N)\c1ccc(cc1)Cl
• Canonical SMILES: N#C/C(=C/c1ccccc1)/c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClN/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-10H/b14-10-
• InChIKey: JJGLLZWUWIKTAG-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
• Synonyms: 2-(4-Chlorophenyl)-3-phenylacrylonitrile; (E)-alpha-(4-Chlorophenyl)cinnamonitrile; (E)-α-(4-氯苯基)肉桂腈

Database IDs

• CAS Number: 16610-81-4
• MDL Number: MFCD00082873
• Beilstein Number: 2331785
• PubChem SID: 180681593
• PubChem CID: 736231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6328344
• LogD (pH = 7.4): 4.6328344
• Log P: 4.6328344
• Molar Refractivity: 71.2961 cm^3
• Polarizability: 27.063862 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%