ethyl 3-bromo-2-oxocyclohexane-1-carboxylate

• ChemBase ID: 247725
• Molecular Formular: C9H13BrO3
• Molecular Mass: 249.10172
• Monoisotopic Mass: 248.00480628
• SMILES: C1(C(=O)C(Br)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCC(C1=O)Br
• InChI: InChI=1S/C9H13BrO3/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-7H,2-5H2,1H3
• InChIKey: VKCMWLOBUILIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-2-oxocyclohexane-1-carboxylate
• Synonyms: ethyl 3-bromo-2-oxocyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD00019455
• PubChem SID: 164303635
• PubChem CID: 121765

CALCULATED PROPERTIES

• Acid pKa: 7.15641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6185298
• LogD (pH = 7.4): 2.1942601
• Log P: 2.3945963
• Molar Refractivity: 51.5835 cm^3
• Polarizability: 20.319397 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%