2-(2-benzylphenoxy)acetic acid

• ChemBase ID: 228309
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(c(OCC(=O)O)cccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)COc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)11-18-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: FNKKMCAPBFWQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzylphenoxy)acetic acid
• IUPAC Traditional name: 2-benzylphenoxyacetic acid
• Synonyms: (2-Benzyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 25141-45-1
• MDL Number: MFCD03152536
• PubChem SID: 164284219
• PubChem CID: 1991436

CALCULATED PROPERTIES

• Acid pKa: 3.9468796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.824808
• LogD (pH = 7.4): 0.1966105
• Log P: 3.385352
• Molar Refractivity: 68.343 cm^3
• Polarizability: 26.553452 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%