4-bromo-3-chlorobenzonitrile

• ChemBase ID: 61706
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: C(#N)c1cc(c(cc1)Br)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: YWTKUWXYQQZSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57418-97-0
• MDL Number: MFCD09834777
• PubChem SID: 162027447
• PubChem CID: 16659395

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: 16.951902 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81°C
• Boiling Point: 261°C
• Density: 1.74

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%