2-(4-phenylphenoxy)acetic acid

• ChemBase ID: 21729
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(COc1ccc(c2ccccc2)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)10-17-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• InChIKey: UEXMWDXKHUIBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxy)acetic acid
• IUPAC Traditional name: 4-phenylphenoxyacetic acid
• Synonyms: (biphenyl-4-yloxy)acetic acid; 2-([1,1'-Biphenyl]-4-yloxy)acetic acid; (Biphenyl-4-yloxy)-acetic acid

Database IDs

• CAS Number: 13333-86-3
• MDL Number: MFCD00179413
• PubChem SID: 160985036
• PubChem CID: 262285

CALCULATED PROPERTIES

• Acid pKa: 3.884813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3204466
• LogD (pH = 7.4): -0.2805879
• Log P: 2.9407833
• Molar Refractivity: 63.742 cm^3
• Polarizability: 26.15177 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 3.327
• Hydrophobicity(logP): 3.238

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%