ethyl 3-bromo(2H4)propanoate

• ChemBase ID: 168445
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: BrCCC(=O)OCC
• Canonical SMILES: BrCCC(=O)OCC
• InChI: InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
• InChIKey: FQTIYMRSUOADDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo(^2H₄)propanoate
• IUPAC Traditional name: ethyl 3-bromo(^2H₄)propanoate
• Synonyms: 3-Bromo-propanoic Acid Ethyl Ester-d4; 2-Ethoxycarbonylethyl Bromide-d4; 3-Bromopropanoic Acid Ethyl Ester-d4; 3-Bromopropionic Acid Ethyl Ester-d4; Ethyl-3-bromopropionate-d4

Database IDs

• CAS Number: 14341-55-0
• PubChem SID: 162262577
• PubChem CID: 12318832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2392081
• LogD (pH = 7.4): 1.2392081
• Log P: 1.2392081
• Molar Refractivity: 34.5975 cm^3
• Polarizability: 13.626398 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Yellow Oil