6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264219
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: c1(c(c2c(o1)cc(cc2)Cl)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)oc(c2c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H9ClO3/c16-10-6-7-11-12(8-10)19-14(15(17)18)13(11)9-4-2-1-3-5-9/h1-8H,(H,17,18)
• InChIKey: PJKPYMBVXIXFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid
• Synonyms: 6-chloro-3-phenyl-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD13196283
• PubChem SID: 164320129
• PubChem CID: 45792521

CALCULATED PROPERTIES

• Acid pKa: 3.0729446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5655649
• LogD (pH = 7.4): 0.49595806
• Log P: 3.9612234
• Molar Refractivity: 71.9738 cm^3
• Polarizability: 29.868217 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.319

Product Information

• Purity: 95%