ethyl 2-(2-bromoacetyl)benzoate

• ChemBase ID: 41818
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: c1(c(C(=O)CBr)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)CBr
• InChI: InChI=1S/C11H11BrO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3
• InChIKey: RVUDSNUPKXBRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-bromoacetyl)benzoate
• IUPAC Traditional name: ethyl 2-(2-bromoacetyl)benzoate
• Synonyms: Ethyl 2-(2-bromoacetyl)benzenecarboxylate

Database IDs

• CAS Number: 133993-34-7
• MDL Number: MFCD00142009
• PubChem SID: 162046581
• PubChem CID: 2764121

CALCULATED PROPERTIES

• Acid pKa: 14.716601
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6140172
• LogD (pH = 7.4): 2.6140172
• Log P: 2.6140172
• Molar Refractivity: 60.9714 cm^3
• Polarizability: 23.115751 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: >95%