3-bromo-4-(bromomethyl)benzonitrile

• ChemBase ID: 180394
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: C(c1c(cc(cc1)C#N)Br)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)CBr
• InChI: InChI=1S/C8H5Br2N/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
• InChIKey: MGQYEILVGLSMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(bromomethyl)benzonitrile
• IUPAC Traditional name: 3-bromo-4-(bromomethyl)benzonitrile
• Synonyms: 3-bromo-4-(bromomethyl)benzonitrile; 2-Bromo-4-cyanobenzyl bromide

Database IDs

• CAS Number: 89892-39-7
• MDL Number: MFCD09261034
• PubChem SID: 164236304
• PubChem CID: 288436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.370832
• LogD (pH = 7.4): 3.370832
• Log P: 3.370832
• Molar Refractivity: 52.2528 cm^3
• Polarizability: 19.736073 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%