3-bromo-5-chlorobenzonitrile

• ChemBase ID: 29695
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: C(#N)c1cc(cc(c1)Cl)Br
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: DRKWKPSNVQVDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chlorobenzonitrile
• IUPAC Traditional name: 3-bromo-5-chlorobenzonitrile
• Synonyms: 3-Bromo-5-chlorobenzonitrile

Database IDs

• CAS Number: 304854-55-5
• MDL Number: MFCD06200840
• PubChem SID: 160993002
• PubChem CID: 15965893

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: 16.938274 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70.7-71.1°C; 70-71°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%; 98%