3-(2-phenoxyphenyl)propanoic acid

• ChemBase ID: 52531
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(CCc1c(cccc1)Oc1ccccc1)O
• Canonical SMILES: OC(=O)CCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,16,17)
• InChIKey: DQZITUPTGXSTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-phenoxyphenyl)propanoic acid
• Synonyms: 3-(2-Phenoxyphenyl)propionic acid; 3-(2-phenoxyphenyl)propanoic acid

Database IDs

• CAS Number: 40492-92-0
• MDL Number: MFCD05663814
• PubChem SID: 162057294
• PubChem CID: 2764436

CALCULATED PROPERTIES

• Acid pKa: 4.0859623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1287036
• LogD (pH = 7.4): 0.4481397
• Log P: 3.55585
• Molar Refractivity: 68.2074 cm^3
• Polarizability: 26.686695 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%