3-(4-phenoxyphenyl)propanoic acid

• ChemBase ID: 52533
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C(=O)(CCc1ccc(cc1)Oc1ccccc1)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)11-8-12-6-9-14(10-7-12)18-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17)
• InChIKey: XNZKHFWFUASCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-phenoxyphenyl)propanoic acid
• Synonyms: 3-(4-Phenoxyphenyl)propionic acid

Database IDs

• CAS Number: 20062-91-3
• MDL Number: MFCD00220674
• PubChem SID: 162057296
• PubChem CID: 22036572

CALCULATED PROPERTIES

• Acid pKa: 3.8109014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8641828
• LogD (pH = 7.4): 0.2985077
• Log P: 3.55585
• Molar Refractivity: 68.2074 cm^3
• Polarizability: 26.686575 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%