3-bromo-2-chlorobenzonitrile

• ChemBase ID: 53019
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: c1ccc(c(c1C#N)Cl)Br
• Canonical SMILES: N#Cc1cccc(c1Cl)Br
• InChI: InChI=1S/C7H3BrClN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: SKSXVQHWKWTNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chlorobenzonitrile
• IUPAC Traditional name: 3-bromo-2-chlorobenzonitrile
• Synonyms: 3-Bromo-2-chlorobenzonitrile

Database IDs

• CAS Number: 914250-82-1
• MDL Number: MFCD09834776
• PubChem SID: 162057782
• PubChem CID: 24874398

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: 16.966858 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%