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

• ChemBase ID: 134623
• 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
• InChIKey: JJGLLZWUWIKTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-phenylprop-2-enenitrile
• Synonyms: E-α-(4-Chlorophenyl)cinnamonitrile

Database IDs

• CAS Number: 16610-81-4
• MDL Number: MFCD00082873
• PubChem SID: 24881121; 162228899
• PubChem CID: 736230

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: 113-117 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4C(CN)=CHC6H5