methyl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 108216
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: COC(=O)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3
• InChIKey: LJFIHTFNTGQZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: methyl 2-hydroxy-2,2-diphenylacetate
• Synonyms: METHYL BENZILATE; Benzilic acid methyl ester; Methyl benzilate; 二苯乙醇酸甲酯

Database IDs

• CAS Number: 76-89-1
• EC Number: 200-991-1
• MDL Number: MFCD00004446
• Beilstein Number: 2121492
• Merck Index: 141080
• PubChem SID: 162095090
• PubChem CID: 66159

CALCULATED PROPERTIES

• Acid pKa: 11.0519285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.70344
• LogD (pH = 7.4): 2.7033443
• Log P: 2.7034411
• Molar Refractivity: 68.2512 cm^3
• Polarizability: 26.815481 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76°C
• Boiling Point: 187°C/13mm

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05206503

MP Biomedicals Rare Chemical collection