4-(2-bromoethyl)benzonitrile

• ChemBase ID: 180202
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#Cc1ccc(cc1)CCBr
• Canonical SMILES: BrCCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H8BrN/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5-6H2
• InChIKey: NNNRGWOWXNCGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)benzonitrile
• IUPAC Traditional name: 4-(2-bromoethyl)benzonitrile
• Synonyms: 4-(2-Bromoethyl)benzonitrile

Database IDs

• CAS Number: 72054-56-9
• MDL Number: MFCD12025077
• PubChem SID: 164236112
• PubChem CID: 12886548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8907406
• LogD (pH = 7.4): 2.8907406
• Log P: 2.8907406
• Molar Refractivity: 49.385 cm^3
• Polarizability: 18.423784 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%