2-(benzyloxy)-2-phenylacetic acid

• ChemBase ID: 295352
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)COC(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)14(13-9-5-2-6-10-13)18-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,16,17)
• InChIKey: BGTPJDGURCMYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-2-phenylacetic acid
• IUPAC Traditional name: PHENYLACETICACID2benzyloxy
• Synonyms: 2-Benzyloxyphenylacetic acid; 2-苄氧基苯乙酸

Database IDs

• CAS Number: 22047-88-7
• EC Number: 000-000-0
• MDL Number: MFCD00016822
• Beilstein Number: 2653977
• PubChem SID: 180680883
• PubChem CID: 3365021

CALCULATED PROPERTIES

• Acid pKa: 3.9348545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6913165
• LogD (pH = 7.4): 0.06819958
• Log P: 3.2634354
• Molar Refractivity: 68.0676 cm^3
• Polarizability: 26.636917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

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: 98+%