3-bromo-2-methylbenzonitrile

• ChemBase ID: 52290
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)c1c(c(ccc1)Br)C
• Canonical SMILES: N#Cc1cccc(c1C)Br
• InChI: InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
• InChIKey: VJMRAGHVKBZNAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52780-15-1
• MDL Number: MFCD09025665
• PubChem SID: 162057053
• PubChem CID: 23433537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.111516
• LogD (pH = 7.4): 3.111516
• Log P: 3.111516
• Molar Refractivity: 44.4436 cm^3
• Polarizability: 16.702675 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%