3-bromo-2-methylbenzoyl chloride

• ChemBase ID: 92329
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: O=C(c1c(c(ccc1)Br)C)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1C)Br
• InChI: InChI=1S/C8H6BrClO/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: JUNGKBUTMUFRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylbenzoyl chloride
• IUPAC Traditional name: 3-bromo-2-methylbenzoyl chloride
• Synonyms: 3-Bromo-2-methylbenzoyl chloride 98%

Database IDs

• CAS Number: 21900-48-1
• MDL Number: MFCD08543466
• PubChem SID: 162079027
• PubChem CID: 19367807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4463325
• LogD (pH = 7.4): 3.4463325
• Log P: 3.4463325
• Molar Refractivity: 49.8367 cm^3
• Polarizability: 18.75252 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive