2-(4-bromophenyl)-2-oxoethyl acetate

• ChemBase ID: 86985
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O(C(=O)C)CC(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)COC(=O)C
• InChI: InChI=1S/C10H9BrO3/c1-7(12)14-6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
• InChIKey: DYDDLQHJYMWTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(4-bromophenyl)-2-oxoethyl acetate
• Synonyms: 2-(4-bromophenyl)-2-oxoethyl acetate

Database IDs

• CAS Number: 7500-37-0
• MDL Number: MFCD00174274
• PubChem SID: 162074101
• PubChem CID: 343879

CALCULATED PROPERTIES

• Acid pKa: 13.682203
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9235233
• LogD (pH = 7.4): 1.9235231
• Log P: 1.9235233
• Molar Refractivity: 54.9373 cm^3
• Polarizability: 21.41738 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%