2-(bromomethyl)-5-chlorobenzonitrile

• ChemBase ID: 294092
• Molecular Formular: C8H5BrClN
• Molecular Mass: 230.489
• Monoisotopic Mass: 228.92938885
• SMILES: N#Cc1cc(Cl)ccc1CBr
• Canonical SMILES: N#Cc1cc(Cl)ccc1CBr
• InChI: InChI=1S/C8H5BrClN/c9-4-6-1-2-8(10)3-7(6)5-11/h1-3H,4H2
• InChIKey: CYBMZAPDOKDQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-chlorobenzonitrile
• IUPAC Traditional name: 2-(bromomethyl)-5-chlorobenzonitrile
• Synonyms: 2-(Bromomethyl)-5-chlorobenzonitrile

Database IDs

• CAS Number: 50712-69-1
• PubChem SID: 180679623
• PubChem CID: 12668052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.206124
• LogD (pH = 7.4): 3.206124
• Log P: 3.206124
• Molar Refractivity: 49.4348 cm^3
• Polarizability: 18.648304 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%