ethyl 3-bromo-2-methylpropanoate

• ChemBase ID: 285204
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C(=O)(C(CBr)C)OCC
• Canonical SMILES: CCOC(=O)C(CBr)C
• InChI: InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3
• InChIKey: VTORDCJYLAYUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2-methylpropanoate
• IUPAC Traditional name: ethyl 3-bromo-2-methylpropanoate
• Synonyms: ethyl 3-bromo-2-methylpropanoate

Database IDs

• MDL Number: MFCD00039192
• PubChem SID: 180670735
• PubChem CID: 100969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7821944
• LogD (pH = 7.4): 1.7821944
• Log P: 1.7821944
• Molar Refractivity: 39.172 cm^3
• Polarizability: 15.41913 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.752

Product Information

• Purity: 95%