methyl (2R)-2-hydroxy-2-phenylacetate

• ChemBase ID: 797371
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O(C(=O)[C@@H](c1ccccc1)O)C
• Canonical SMILES: COC(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1
• InChIKey: ITATYELQCJRCCK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: methyl (2R)-2-hydroxy-2-phenylacetate
• Synonyms: (R)-Methyl 2-hydroxy-2-phenylacetate

Database IDs

• CAS Number: 20698-91-3

CALCULATED PROPERTIES

• Acid pKa: 11.99351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0417296
• LogD (pH = 7.4): 1.0417186
• Log P: 1.0417297
• Molar Refractivity: 43.4729 cm^3
• Polarizability: 17.2403 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%