1-bromoethyl acetate

• ChemBase ID: 162885
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: O(C(Br)C)C(=O)C
• Canonical SMILES: CC(OC(=O)C)Br
• InChI: InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
• InChIKey: IIASCQBFNHWZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoethyl acetate
• IUPAC Traditional name: 1-bromoethyl acetate
• Synonyms: (RS)-1-Acetoxyethyl Bromide; 1-Acetoxyethyl Bromide; 1-Bromoethyl Acetate; α-Bromoethyl Acetate; 1-Bromoethyl Acetate

Database IDs

• CAS Number: 40258-78-4
• PubChem SID: 162257020
• PubChem CID: 11137505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5471943
• LogD (pH = 7.4): 0.5471943
• Log P: 0.5471943
• Molar Refractivity: 29.7111 cm^3
• Polarizability: 11.874089 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - B684305

1-Bromoethyl Acetate is a 1-haloalkyl ester that is used in the modification of of antibiotics.

REFERENCES

• Zakrzewski, J. et al.: Pol. J. Chem. Technol., 8, 83 (2006)
• Kamachi, H. et al.: J. Antibiot., 41, 1602 (2006)