4-(2-bromoacetyl)benzoic acid

• ChemBase ID: 162734
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c1c(ccc(c1)C(=O)CBr)C(=O)O
• Canonical SMILES: BrCC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
• InChIKey: ZMHLKKVZTJBBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetyl)benzoic acid
• IUPAC Traditional name: 4-(2-bromoacetyl)benzoic acid
• Synonyms: 2-Bromo-4'-(hydroxycarbonyl)acetophenone; 4-(2-Bromoacetyl)benzoic Acid; 4-(Bromoacetyl)benzoic Acid; 4-(α-Bromoacetyl)benzoic Acid; 4-(2-Bromoacetyl)benzoic Acid

Database IDs

• CAS Number: 20099-90-5
• PubChem SID: 162256869
• PubChem CID: 2756836

CALCULATED PROPERTIES

• Acid pKa: 3.7585933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16911985
• LogD (pH = 7.4): -1.3695945
• Log P: 1.9113153
• Molar Refractivity: 51.4537 cm^3
• Polarizability: 19.279234 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B679250

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)