2-chloro-5-phenylbenzoic acid

• ChemBase ID: 273530
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(cc(ccc1Cl)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)c1ccccc1
• InChI: InChI=1S/C13H9ClO2/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: VQEKSOLICHLCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042509
• PubChem SID: 164329440
• PubChem CID: 16768902

CALCULATED PROPERTIES

• Acid pKa: 2.9891016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4096001
• LogD (pH = 7.4): 0.40622744
• Log P: 3.8820987
• Molar Refractivity: 63.2552 cm^3
• Polarizability: 25.479256 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.984

Product Information

• Purity: 95%