2-bromo-6-chlorobenzonitrile

• ChemBase ID: 67256
• Molecular Formular: C7H3BrClN
• Molecular Mass: 216.46242
• Monoisotopic Mass: 214.91373878
• SMILES: C(#N)c1c(cccc1Cl)Br
• Canonical SMILES: N#Cc1c(Cl)cccc1Br
• InChI: InChI=1S/C7H3BrClN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChIKey: NVPXACXEVCJWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chlorobenzonitrile
• IUPAC Traditional name: 2-bromo-6-chlorobenzonitrile
• Synonyms: 2-Bromo-6-chlorobenzonitrile

Database IDs

• CAS Number: 6575-08-2
• MDL Number: MFCD06335184
• PubChem SID: 162032992
• PubChem CID: 81054

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: 16.957344 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+%