4-bromo-2-methylbenzoyl chloride

• ChemBase ID: 88255
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: O=C(c1c(cc(cc1)Br)C)Cl
• Canonical SMILES: Brc1ccc(c(c1)C)C(=O)Cl
• InChI: InChI=1S/C8H6BrClO/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3
• InChIKey: JFRRHWPXPJGZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzoyl chloride
• IUPAC Traditional name: 4-bromo-2-methylbenzoyl chloride
• Synonyms: 4-Bromo-2-methylbenzoyl chloride

Database IDs

• PubChem SID: 162104655
• PubChem CID: 12846483

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: 18.751116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive