ethyl 4-(2-bromoacetyl)benzoate

• ChemBase ID: 168435
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: c1c(ccc(c1)C(=O)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C11H11BrO3/c1-2-15-11(14)9-5-3-8(4-6-9)10(13)7-12/h3-6H,2,7H2,1H3
• InChIKey: XMIVTAOFQJBIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-bromoacetyl)benzoate
• IUPAC Traditional name: ethyl 4-(2-bromoacetyl)benzoate
• Synonyms: 4-(2-Bromoacetyl)benzoic Acid Ethyl Ester; Ethyl 4-(2'-Bromoacetyl)benzoate; 4-(2-Bromo-acetyl)-benzoic acid ethyl ester

Database IDs

• CAS Number: 81590-55-8
• PubChem SID: 162262567
• PubChem CID: 11966043

CALCULATED PROPERTIES

• Acid pKa: 15.149448
• 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: 23.113766 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - E900150

An intermediate used in the preparation of various enzymatic inhibitors

REFERENCES

• Klupsch, F., et al.: Chem. Pharm. Bull., 54, 1318 (2006)
• Kaila, N., et al.: J. Med. Chem., 50, 21 (2006)
• Tomishima, M., et al.: Bioorg. Med. Chem. Lett., 18, 2886 (2006)