4-bromo-2-methoxybenzamide

• ChemBase ID: 266610
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(cc(cc1)Br)OC)C(=O)N
• Canonical SMILES: COc1cc(Br)ccc1C(=O)N
• InChI: InChI=1S/C8H8BrNO2/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: IVYKCTGCJDBWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxybenzamide
• IUPAC Traditional name: 4-bromo-2-methoxybenzamide
• Synonyms: 4-bromo-2-methoxybenzamide

Database IDs

• MDL Number: MFCD12913570
• PubChem SID: 164322520
• PubChem CID: 18457017

CALCULATED PROPERTIES

• Acid pKa: 13.489119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4349674
• LogD (pH = 7.4): 1.4349678
• Log P: 1.4349675
• Molar Refractivity: 49.2224 cm^3
• Polarizability: 18.61284 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%