methyl 4-(2-bromoacetyl)benzoate

• ChemBase ID: 162735
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: c1c(ccc(c1)C(=O)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C10H9BrO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h2-5H,6H2,1H3
• InChIKey: CHEPDPSMYKFNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-bromoacetyl)benzoate
• IUPAC Traditional name: methyl 4-(2-bromoacetyl)benzoate
• Synonyms: Methyl 4-(Bromoacetyl)benzoate; Methyl p-(Bromoacetyl)benzoate; α-Bromo-4-(carbomethoxy)acetophenone; ω-Bromoacetophenone-4-carboxylic Αcid Methyl Ester; 4-(2-Bromoacetyl)benzoic Acid Methyl Ester

Database IDs

• CAS Number: 56893-25-5
• PubChem SID: 162256870
• PubChem CID: 13612771

CALCULATED PROPERTIES

• Acid pKa: 15.150343
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2572093
• LogD (pH = 7.4): 2.2572093
• Log P: 2.2572093
• Molar Refractivity: 56.2228 cm^3
• Polarizability: 21.306341 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B679260

A phenacyl bromide derivative used in the preparation of thiazole derivatives as anti-viral inhibitors.

REFERENCES

• Woods, K., et al.: Bioorg. Med. Chem. Lett., 11, 1325 (2001)