4-(1-bromoethyl)benzonitrile

• ChemBase ID: 276799
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#Cc1ccc(cc1)C(Br)C
• Canonical SMILES: N#Cc1ccc(cc1)C(Br)C
• InChI: InChI=1S/C9H8BrN/c1-7(10)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3
• InChIKey: ABYAXYCLTMBACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-bromoethyl)benzonitrile
• IUPAC Traditional name: 4-(1-bromoethyl)benzonitrile
• Synonyms: 4-(1-bromoethyl)benzonitrile

Database IDs

• MDL Number: MFCD11180285
• PubChem SID: 164332709
• PubChem CID: 21834637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0186543
• LogD (pH = 7.4): 3.0186543
• Log P: 3.0186543
• Molar Refractivity: 49.0488 cm^3
• Polarizability: 18.496548 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%