4-(phenoxymethyl)benzoic acid

• ChemBase ID: 39784
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(c1ccc(COc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
• InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-(phenoxymethyl)benzoic acid
• Synonyms: 4-(Phenoxymethyl)benzenecarboxylic acid; 4-(phenoxymethyl)benzoic acid; 4-Phenoxymethyl-benzoic acid

Database IDs

• CAS Number: 31719-76-3
• MDL Number: MFCD00623268
• PubChem SID: 161003091
• PubChem CID: 737267

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7485443
• LogD (pH = 7.4): 0.075810485
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.75559 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 223 - 226 °C; 223-226°C
• Hydrophobicity(logP): 3.572

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%