2-(4-benzylphenyl)acetonitrile

• ChemBase ID: 8333
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: c1c(ccc(c1)CC#N)Cc1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C15H13N/c16-11-10-13-6-8-15(9-7-13)12-14-4-2-1-3-5-14/h1-9H,10,12H2
• InChIKey: RNZDBGKQDKFAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-benzylphenyl)acetonitrile
• Synonyms: 4-Benzylbenzyl cyanide; 4-Benzylphenylacetonitrile; 4-Benzylphenylacetonitrile; 4-苯甲基苯基乙腈

Database IDs

• CAS Number: 101096-72-4
• MDL Number: MFCD00060310
• Beilstein Number: 3258509
• PubChem SID: 160971640
• PubChem CID: 597531

CALCULATED PROPERTIES

• Acid pKa: 14.382932
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.760737
• LogD (pH = 7.4): 3.760737
• Log P: 3.760737
• Molar Refractivity: 66.0821 cm^3
• Polarizability: 25.271828 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C; 34-37°C
• Boiling Point: 145-150°C/0.05mm

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%