N-(2-bromo-5-methoxy-4-methylphenyl)-2-chloroacetamide

• ChemBase ID: 42806
• Molecular Formular: C10H11BrClNO2
• Molecular Mass: 292.55684
• Monoisotopic Mass: 290.96616828
• SMILES: c1(cc(c(cc1Br)C)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(OC)c(cc1Br)C
• InChI: InChI=1S/C10H11BrClNO2/c1-6-3-7(11)8(4-9(6)15-2)13-10(14)5-12/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: AUBCKMMYQFEPNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-methoxy-4-methylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-bromo-5-methoxy-4-methylphenyl)-2-chloroacetamide
• Synonyms: N-(2-Bromo-5-methoxy-4-methylphenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD11840961
• PubChem SID: 162047569
• PubChem CID: 40148012

CALCULATED PROPERTIES

• Acid pKa: 12.377514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8728027
• LogD (pH = 7.4): 2.8727984
• Log P: 2.8728027
• Molar Refractivity: 64.8014 cm^3
• Polarizability: 24.275808 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 101 °C; 98-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%