2-bromo-6-methylbenzonitrile

• ChemBase ID: 69282
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)c1c(cccc1C)Br
• Canonical SMILES: N#Cc1c(C)cccc1Br
• InChI: InChI=1S/C8H6BrN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
• InChIKey: AEQBTIZIDSFIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77532-78-6
• MDL Number: MFCD09834775
• PubChem SID: 162035009
• PubChem CID: 20296692

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: 16.705492 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+%