5-chloro-2-methylbenzoyl chloride

• ChemBase ID: 247781
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: c1(C(=O)Cl)c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C8H6Cl2O/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3
• InChIKey: WKSLUZTZBSDWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzoyl chloride
• IUPAC Traditional name: 5-chloro-2-methylbenzoyl chloride
• Synonyms: 5-chloro-2-methylbenzoyl chloride

Database IDs

• MDL Number: MFCD11111052
• PubChem SID: 164303691
• PubChem CID: 14839219

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: 17.750355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%