2-chloro-4-methylbenzoyl chloride

• ChemBase ID: 88256
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: O=C(c1c(cc(cc1)C)Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C8H6Cl2O/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3
• InChIKey: LTFBRIUWZRVMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylbenzoyl chloride
• IUPAC Traditional name: 2-chloro-4-methylbenzoyl chloride
• Synonyms: 2-Chloro-4-methylbenzoyl chloride

Database IDs

• PubChem SID: 162104588
• PubChem CID: 15065186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2816243
• LogD (pH = 7.4): 3.2816243
• Log P: 3.2816243
• Molar Refractivity: 47.0187 cm^3
• Polarizability: 17.76989 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive