2-bromo-5-methoxybenzamide

• ChemBase ID: 266401
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(=O)N)c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)C(=O)N)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)
• InChIKey: CMTKLJYDFPAPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzamide
• IUPAC Traditional name: 2-bromo-5-methoxybenzamide
• Synonyms: 2-bromo-5-methoxybenzamide; 2-Bromo-5-methoxybenzamide; 2-溴-5-甲氧基苯甲酰胺

Database IDs

• CAS Number: 99848-43-8
• MDL Number: MFCD00208336
• PubChem SID: 164322311
• PubChem CID: 2728705

CALCULATED PROPERTIES

• Acid pKa: 12.827109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4349673
• LogD (pH = 7.4): 1.434969
• Log P: 1.4349675
• Molar Refractivity: 49.2224 cm^3
• Polarizability: 18.613539 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 159-161°C
• Hydrophobicity(logP): 0.895

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%