2-(4-bromo-2-methylphenyl)acetonitrile

• ChemBase ID: 247877
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CCc1c(cc(cc1)Br)C
• Canonical SMILES: N#CCc1ccc(cc1C)Br
• InChI: InChI=1S/C9H8BrN/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: JVPNKXZIJKBMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-2-methylphenyl)acetonitrile
• Synonyms: 2-(4-bromo-2-methylphenyl)acetonitrile

Database IDs

• CAS Number: 215800-05-8
• MDL Number: MFCD14582920
• PubChem SID: 164303787
• PubChem CID: 18414296

CALCULATED PROPERTIES

• Acid pKa: 14.161836
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.951117
• LogD (pH = 7.4): 2.9511168
• Log P: 2.951117
• Molar Refractivity: 49.0089 cm^3
• Polarizability: 18.378698 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.876

Product Information

• Purity: 95%; 95+%