ethyl 2-bromo-2-ethylbutanoate

• ChemBase ID: 109998
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: CCOC(=O)C(Br)(CC)CC
• Canonical SMILES: CCOC(=O)C(CC)(CC)Br
• InChI: InChI=1S/C8H15BrO2/c1-4-8(9,5-2)7(10)11-6-3/h4-6H2,1-3H3
• InChIKey: YIFZOOLBLJRSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-ethylbutanoate
• IUPAC Traditional name: ethyl 2-bromo-2-ethylbutanoate
• Synonyms: 2-Bromo-2-ethylbutyric Acid Ethyl Ester; Ethyl 2-Bromo-2-ethylbutyrate; Ethyl α-Bromodiethylacetate; NSC 41719; α-Bromodiethylacetic Acid Ethyl Ester; ETHYL α-BROMODIETHYLACETATE

Database IDs

• CAS Number: 6937-28-6
• PubChem SID: 162095539
• PubChem CID: 237833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0487702
• LogD (pH = 7.4): 3.0487702
• Log P: 3.0487702
• Molar Refractivity: 48.1533 cm^3
• Polarizability: 19.02464 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B683460

An α-bromo tertiary ester used as a reagent in in organic synthesis.