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

• ChemBase ID: 9925
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)COc1ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
• InChIKey: XJHGAJLIKDAOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]acetic acid
• IUPAC Traditional name: [4-(benzyloxy)phenyl]acetic acid
• Synonyms: 4-Benzyloxyphenylacetic acid; 4-(Benzyloxy)phenylacetic acid 98%; (4-Benzyloxy)phenylacetic acid; 4-苄氧基苯乙酸

Database IDs

• CAS Number: 6547-53-1
• EC Number: 229-463-9
• MDL Number: MFCD00017540
• PubChem SID: 24879456; 160973232
• PubChem CID: 81033

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.930511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6014951
• LogD (pH = 7.4): -0.019765086
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 26.623795 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 119-123 °C(lit.); 119-124°C; 123-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OC6H4CH2CO2H

DETAILS

Sigma Aldrich - 555398

Packaging
1, 5 g in glass bottle