3-(benzyloxy)-3-oxo-2-phenylpropanoic acid

• ChemBase ID: 85702
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O(C(=O)C(c1ccccc1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)
• InChIKey: QSBAHMROFICXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-3-oxo-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(benzyloxy)-3-oxo-2-phenylpropanoic acid
• Synonyms: Monobenzyl phenylmalonate; Phenylmalonic acid monobenzyl ester; 3-(Benzyloxy)-3-oxo-2-phenylpropanoic acid; mono-Benzyl 2-phenylmalonate; 3-(benzyloxy)-3-oxo-2-phenylpropanoic acid; 苯基丙二酸单苄酯

Database IDs

• CAS Number: 25774-02-1
• EC Number: 247-257-7
• MDL Number: MFCD00051723
• Beilstein Number: 1988061
• PubChem SID: 162072818
• PubChem CID: 117278

CALCULATED PROPERTIES

• Acid pKa: 4.052842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7572207
• LogD (pH = 7.4): 0.08805913
• Log P: 3.2160401
• Molar Refractivity: 73.039 cm^3
• Polarizability: 28.558989 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C; 64-68°C

Safety Information

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

Product Information

• Purity: 97%; 99%