2-benzoyl-5-chlorophenol

• ChemBase ID: 264140
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(C(=O)c2ccccc2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
• InChIKey: JYFJHKRWGLEWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-chlorophenol
• IUPAC Traditional name: 2-benzoyl-5-chlorophenol
• Synonyms: 2-benzoyl-5-chlorophenol

Database IDs

• MDL Number: MFCD13196258
• PubChem SID: 164320050
• PubChem CID: 41389

CALCULATED PROPERTIES

• Acid pKa: 7.4193125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.37792
• LogD (pH = 7.4): 4.0947957
• Log P: 4.383078
• Molar Refractivity: 63.4192 cm^3
• Polarizability: 24.449951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 4.353

Product Information

• Purity: 95%