methyl 2-(2-bromoacetamido)benzoate

• ChemBase ID: 284603
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: c1(c(NC(=O)CBr)cccc1)C(=O)OC
• Canonical SMILES: BrCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10BrNO3/c1-15-10(14)7-4-2-3-5-8(7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: BTRCQDXXRNYMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromoacetamido)benzoate
• IUPAC Traditional name: methyl 2-(2-bromoacetamido)benzoate
• Synonyms: methyl 2-(2-bromoacetamido)benzoate

Database IDs

• MDL Number: MFCD02974379
• PubChem SID: 180670134
• PubChem CID: 4062738

CALCULATED PROPERTIES

• Acid pKa: 12.074879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5872722
• LogD (pH = 7.4): 2.5872636
• Log P: 2.5872722
• Molar Refractivity: 60.683 cm^3
• Polarizability: 22.488605 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.352

Product Information

• Purity: 95%