methyl (2R)-2-bromo-2-phenylacetate

• ChemBase ID: 814466
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O(C(=O)[C@@H](c1ccccc1)Br)C
• Canonical SMILES: COC(=O)[C@@H](c1ccccc1)Br
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3/t8-/m1/s1
• InChIKey: NHFBYYMNJUMVOT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37167-63-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.581817
• LogD (pH = 7.4): 2.581817
• Log P: 2.581817
• Molar Refractivity: 49.5074 cm^3
• Polarizability: 19.370966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%