2-(2-carboxyphenoxymethyl)benzoic acid

• ChemBase ID: 262354
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: c1(C(=O)O)c(OCc2c(C(=O)O)cccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O5/c16-14(17)11-6-2-1-5-10(11)9-20-13-8-4-3-7-12(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: RFGGWHILETVKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carboxyphenoxymethyl)benzoic acid
• IUPAC Traditional name: 2-(2-carboxyphenoxymethyl)benzoic acid
• Synonyms: 2-[(2-carboxyphenyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD12913141
• PubChem SID: 164318264
• PubChem CID: 23316430

CALCULATED PROPERTIES

• Acid pKa: 3.4103122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7204788
• LogD (pH = 7.4): -3.7465193
• Log P: 2.8552134
• Molar Refractivity: 71.6462 cm^3
• Polarizability: 27.124561 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.804

Product Information

• Purity: 95%