ethyl 2-bromo-6-oxocyclohexane-1-carboxylate

• ChemBase ID: 796265
• Molecular Formular: C9H13BrO3
• Molecular Mass: 249.10172
• Monoisotopic Mass: 248.00480628
• SMILES: C1(C(CCCC1=O)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(Br)CCCC1=O
• InChI: InChI=1S/C9H13BrO3/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h6,8H,2-5H2,1H3
• InChIKey: GLAVGODDOCRCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-6-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-6-oxocyclohexane-1-carboxylate
• Synonyms: Cyclohexanecarboxylic acid, 2-bromo-6-oxo-, ethyl ester

Database IDs

• CAS Number: 59964-90-8

CALCULATED PROPERTIES

• Acid pKa: 8.849805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0346599
• LogD (pH = 7.4): 2.0199122
• Log P: 2.0348513
• Molar Refractivity: 51.6068 cm^3
• Polarizability: 20.316223 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%