3-bromo-4-ethoxybenzamide

• ChemBase ID: 57956
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1cc(c(cc1C(=O)N)Br)OCC
• Canonical SMILES: CCOc1ccc(cc1Br)C(=O)N
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H2,11,12)
• InChIKey: SRZRPLQMWADZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxybenzamide
• IUPAC Traditional name: 3-bromo-4-ethoxybenzamide
• Synonyms: 3-Bromo-4-ethoxybenzamide

Database IDs

• MDL Number: MFCD13187463
• PubChem SID: 162062719
• PubChem CID: 28665446

CALCULATED PROPERTIES

• Polarizability: 20.420593 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.295269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7917753
• LogD (pH = 7.4): 1.7917755
• Log P: 1.7917755
• Molar Refractivity: 53.971 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false