2-phenoxy-2-phenylacetic acid

• ChemBase ID: 258658
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(C(=O)O)(Oc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)13(11-7-3-1-4-8-11)17-12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
• InChIKey: ABUKMOCUMIPDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-2-phenylacetic acid
• IUPAC Traditional name: acetic acid, phenoxyphenyl-
• Synonyms: 2-phenoxy-2-phenylacetic acid

Database IDs

• CAS Number: 6328-74-1
• MDL Number: MFCD01672636
• PubChem SID: 164314568
• PubChem CID: 18384

CALCULATED PROPERTIES

• Acid pKa: 3.727391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4576445
• LogD (pH = 7.4): -0.06424248
• Log P: 3.2299871
• Molar Refractivity: 62.9637 cm^3
• Polarizability: 24.783417 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%