Cas no 130233-25-9 (Butanoic acid, 2-bromo-, ethyl ester, (2S)-)

Butanoic acid, 2-bromo-, ethyl ester, (2S)- structure
130233-25-9 structure
Product Name:Butanoic acid, 2-bromo-, ethyl ester, (2S)-
CAS No:130233-25-9
MF:C6H11BrO2
MW:195.054341554642
CID:6625173
PubChem ID:6993576
Update Time:2024-03-01

Butanoic acid, 2-bromo-, ethyl ester, (2S)- Chemical and Physical Properties

Names and Identifiers

    • Butanoic acid, 2-bromo-, ethyl ester, (2S)-
    • Ethyl (S)-2-Bromobutanoate
    • 130233-25-9
    • UNII-ED08Q2B1IL
    • SCHEMBL1732696
    • Q27277109
    • (-)-ethyl alpha-bromobutyrate
    • ETHYL .ALPHA.-BROMOBUTYRATE, (-)-
    • ED08Q2B1IL
    • Ethyl alpha-bromobutyrate, (-)-
    • (-)-Ethyl 2-bromobutyrate
    • Inchi: 1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3/t5-/m0/s1
    • InChI Key: XIMFCGSNSKXPBO-YFKPBYRVSA-N
    • SMILES: C(OCC)(=O)[C@@H](Br)CC

Computed Properties

  • Exact Mass: 193.99424g/mol
  • Monoisotopic Mass: 193.99424g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 93.1
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • Density: 1.348±0.06 g/cm3(Predicted)
  • Boiling Point: 179.4±8.0 °C(Predicted)

Butanoic acid, 2-bromo-, ethyl ester, (2S)- Production Method

Production Method 1

Reaction Conditions
1.1 Catalysts: Haloalkane dehalogenase Solvents: Dimethyl sulfoxide ,  Water ;  150 min, pH 8.2, 21 °C
Reference
Preparation of optically pure haloalkanes and alcohols by kinetic resolution using haloalkane dehalogenases
Prokop, Zbynek; et al, Practical Methods for Biocatalysis and Biotransformations 2, 2012, 301, 301-307

Butanoic acid, 2-bromo-, ethyl ester, (2S)- Raw materials

Butanoic acid, 2-bromo-, ethyl ester, (2S)- Preparation Products

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