ethyl 2-(4-bromophenyl)-2-oxoacetate

• ChemBase ID: 810723
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C(=O)(OCC)C(=O)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
• InChIKey: SFOMTBBEDGCTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-bromophenyl)-2-oxoacetate
• Synonyms: ETHYL 4-BROMOBENZOYLFORMATE

Database IDs

• CAS Number: 20201-26-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9952755
• LogD (pH = 7.4): 2.9952755
• Log P: 2.9952755
• Molar Refractivity: 55.3962 cm^3
• Polarizability: 21.412575 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%