methyl 3-(2-bromoacetyl)benzoate

• ChemBase ID: 293057
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O=C(OC)c1cccc(C(=O)CBr)c1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)CBr
• InChI: InChI=1S/C10H9BrO3/c1-14-10(13)8-4-2-3-7(5-8)9(12)6-11/h2-5H,6H2,1H3
• InChIKey: QOUUCORIWWWPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-bromoacetyl)benzoate
• IUPAC Traditional name: methyl 3-(2-bromoacetyl)benzoate
• Synonyms: Methyl 3-(2-bromoacetyl)benzoate; 3-(2-Bromo-acetyl)-benzoic acid methyl ester

Database IDs

• CAS Number: 27475-19-0
• MDL Number: MFCD09834617
• PubChem SID: 180678588
• PubChem CID: 13612769

CALCULATED PROPERTIES

• Acid pKa: 15.236699
• 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: 21.305815 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%