3-(2-ethoxyphenyl)benzoic acid

• ChemBase ID: 246543
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(c2c(OCC)cccc2)cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14O3/c1-2-18-14-9-4-3-8-13(14)11-6-5-7-12(10-11)15(16)17/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: MQMSMOIKWTZWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(2-ethoxyphenyl)benzoic acid
• Synonyms: 3-(2-ethoxyphenyl)benzoic acid

Database IDs

• MDL Number: MFCD17536369
• PubChem SID: 164302453
• PubChem CID: 62802209

CALCULATED PROPERTIES

• Acid pKa: 3.9876027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.955803
• LogD (pH = 7.4): 0.31105325
• Log P: 3.4771907
• Molar Refractivity: 69.6622 cm^3
• Polarizability: 27.974733 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.705

Product Information

• Purity: 95%