3-chloro-2-hydroxy-5-phenylbenzoic acid

• ChemBase ID: 285380
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: c1(c(c(cc(c1)c1ccccc1)Cl)O)C(=O)O
• Canonical SMILES: Clc1cc(cc(c1O)C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
• InChIKey: RJMZIUFNDNYWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxy-5-phenylbenzoic acid
• IUPAC Traditional name: 3-chloro-2-hydroxy-5-phenylbenzoic acid
• Synonyms: 3-chloro-2-hydroxy-5-phenylbenzoic acid

Database IDs

• MDL Number: MFCD11203649
• PubChem SID: 180670911
• PubChem CID: 20521547

CALCULATED PROPERTIES

• Acid pKa: 2.5292525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3632519
• LogD (pH = 7.4): 0.7179219
• Log P: 4.2285333
• Molar Refractivity: 65.2361 cm^3
• Polarizability: 26.084227 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%