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

• ChemBase ID: 125057
• 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-/m0/s1
• InChIKey: WDRSCFNERFONKU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-bromo-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-bromo-3-phenylpropanoic acid
• Synonyms: 3-Phenyl-2(S)-bromopropionic Acid; L-α-Bromo-β-phenylpropionic Acid; (L)-2-Bromo-3-phenylpropionic Acid; (S)-2-Bromo-3-phenylpropionic acid; (S)-α-Bromobenzenepropanoic acid; (S)-2-Bromo-3-phenylpropionic acid; (S)-2-溴-3-苯基丙酸; (S)-α-溴苯丙酸

Database IDs

• CAS Number: 35016-63-8
• MDL Number: MFCD00210121
• PubChem SID: 162219407; 24844960
• PubChem CID: 9816009

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; Ether; Ethyl Acetate; Methanol
• Apperance: Yellowish Oil; 白色结晶粉末

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (T); 98%
• Grade: technical
• Optical Purity: enantiomeric ratio: ≥98.0:2.0 (HPLC)
• Empirical Formula (Hill Notation): C9H9BrO2