benzyl 2-hydroxy-2-phenylacetate

• ChemBase ID: 107025
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: OC(C(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2
• InChIKey: JFKWZVQEMSKSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-hydroxy-2-phenylacetate
• IUPAC Traditional name: benzyl 2-hydroxy-2-phenylacetate
• Synonyms: BENZYL-DL-MANDELATE; Mandelic acid benzyl ester; Benzyl DL-mandelate; 扁桃酸苄酯; DL-扁桃酸苄酯

Database IDs

• CAS Number: 890-98-2
• EC Number: 212-965-7
• MDL Number: MFCD00021856
• Beilstein Number: 2379578
• PubChem SID: 24846310; 162093150
• PubChem CID: 13461

CALCULATED PROPERTIES

• Acid pKa: 11.990684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7662027
• LogD (pH = 7.4): 2.7661917
• Log P: 2.766203
• Molar Refractivity: 68.0855 cm^3
• Polarizability: 26.81966 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Grade: purum
• Linear Formula: C6H5CH(OH)COOCH2C6H5

DETAILS

MP Biomedicals - 05202271

MP Biomedicals Rare Chemical collection