3-bromo-4-chlorobenzonitrile

• ChemBase ID: 52277
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: C(#N)c1cc(c(cc1)Cl)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
• InChIKey: GTTSCQCUEKBTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chlorobenzonitrile
• IUPAC Traditional name: 3-bromo-4-chlorobenzonitrile
• Synonyms: 3-Bromo-4-chlorobenzonitrile

Database IDs

• CAS Number: 948549-53-9
• MDL Number: MFCD09025661
• PubChem SID: 162057040
• PubChem CID: 29939720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2021394
• LogD (pH = 7.4): 3.2021394
• Log P: 3.2021394
• Molar Refractivity: 44.2072 cm^3
• Polarizability: 16.951181 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.011

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%