ethyl 4-(2-bromoacetamido)benzoate

• ChemBase ID: 32236
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C(=O)(c1ccc(NC(=O)CBr)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CBr
• InChI: InChI=1S/C11H12BrNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: MLEHUQGOPDXVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-bromoacetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-bromoacetamido)benzoate
• Synonyms: Ethyl 4-[(2-bromoacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD02030254
• PubChem SID: 160995543
• PubChem CID: 3415829

CALCULATED PROPERTIES

• Acid pKa: 12.969323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2940803
• LogD (pH = 7.4): 2.294079
• Log P: 2.2940803
• Molar Refractivity: 65.4316 cm^3
• Polarizability: 24.292633 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false