2-[4-(benzyloxy)phenoxy]acetic acid

• ChemBase ID: 251071
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(COc1ccc(OCc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O4/c16-15(17)11-19-14-8-6-13(7-9-14)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: VXMSXBVTUNOSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenoxy]acetic acid
• IUPAC Traditional name: 4-(benzyloxy)phenoxyacetic acid
• Synonyms: 2-[4-(benzyloxy)phenoxy]acetic acid; 4-Benzyloxyphenoxyacetic acid; (4-苯甲氧基)苯氧基 乙酸

Database IDs

• CAS Number: 38559-92-1
• EC Number: 254-000-2
• MDL Number: MFCD00014361
• Beilstein Number: 2469260
• PubChem SID: 164306981
• PubChem CID: 563696

CALCULATED PROPERTIES

• Acid pKa: 3.2955174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6732514
• LogD (pH = 7.4): -0.56668663
• Log P: 2.8603597
• Molar Refractivity: 69.6816 cm^3
• Polarizability: 27.30768 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C; 139-140°C
• Hydrophobicity(logP): 3.207

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%