(2R)-2-bromo-3-phenylpropanoic acid

• ChemBase ID: 125056
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: Br[C@@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: Br[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m1/s1
• InChIKey: WDRSCFNERFONKU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-bromo-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-bromo-3-phenylpropanoic acid
• Synonyms: (R)-.alpha.-Bromobenzenepropanoic acid; (+)-2-Bromo-3-phenylpropionic acid; (R)-2-Bromo-3-phenylpropanoic acid; (R)-3-Phenyl-2-bromopropionic acid; 3-Phenyl-2(R)-bromopropionic acid; D-.alpha.-Bromo-.beta.-phenylpropionic acid; (D)-2-Bromo-3-phenylpropionic Acid; (R)-2-Bromo-3-phenylpropionic acid; (R)-2-溴-3-苯基丙酸

Database IDs

• CAS Number: 42990-55-6
• PubChem SID: 162219406
• PubChem CID: 11746403

CALCULATED PROPERTIES

• Acid pKa: 3.3219304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5625606
• LogD (pH = 7.4): -0.6967789
• Log P: 2.7245839
• Molar Refractivity: 49.4933 cm^3
• Polarizability: 19.141525 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Thick Oil; 白色结晶粉末

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 98%