5-bromo-2-methoxybenzamide

• ChemBase ID: 57320
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(=O)N)c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: VWRKGVNZHGRWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxybenzamide
• IUPAC Traditional name: 5-bromo-2-methoxybenzamide
• Synonyms: 5-Bromo-2-methoxybenzamide

Database IDs

• CAS Number: 303111-31-1
• MDL Number: MFCD08105424
• PubChem SID: 162062083
• PubChem CID: 17094957

CALCULATED PROPERTIES

• Acid pKa: 13.35408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4349674
• LogD (pH = 7.4): 1.4349679
• Log P: 1.4349675
• Molar Refractivity: 49.2224 cm^3
• Polarizability: 18.61274 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false