3-(phenoxymethyl)benzoic acid

• ChemBase ID: 50284
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(c1cc(COc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
• InChIKey: URLYREZIPSJJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(phenoxymethyl)benzoic acid
• Synonyms: 3-(Phenoxymethyl)benzoic acid

Database IDs

• CAS Number: 31719-75-2
• MDL Number: MFCD00436828
• PubChem SID: 162055047
• PubChem CID: 3729884

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7061732
• LogD (pH = 7.4): 0.049432844
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.755655 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%