2-(4-bromophenyl)butanenitrile

• ChemBase ID: 247380
• Molecular Formular: C10H10BrN
• Molecular Mass: 224.0971
• Monoisotopic Mass: 222.99966133
• SMILES: N#CC(c1ccc(cc1)Br)CC
• Canonical SMILES: CCC(c1ccc(cc1)Br)C#N
• InChI: InChI=1S/C10H10BrN/c1-2-8(7-12)9-3-5-10(11)6-4-9/h3-6,8H,2H2,1H3
• InChIKey: XKDZPVMRZRBXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)butanenitrile
• IUPAC Traditional name: 2-(4-bromophenyl)butanenitrile
• Synonyms: 2-(4-bromophenyl)butanenitrile

Database IDs

• MDL Number: MFCD11592203
• PubChem SID: 164303290
• PubChem CID: 21847291

CALCULATED PROPERTIES

• Acid pKa: 15.118593
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4252505
• LogD (pH = 7.4): 3.4252505
• Log P: 3.4252505
• Molar Refractivity: 53.1432 cm^3
• Polarizability: 20.270447 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.265

Product Information

• Purity: 95%