2-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide

• ChemBase ID: 29920
• Molecular Formular: C10H11BrClNO2
• Molecular Mass: 292.55684
• Monoisotopic Mass: 290.96616828
• SMILES: C(=O)(C(C)(C)Br)Nc1c(ccc(c1)Cl)O
• Canonical SMILES: O=C(C(Br)(C)C)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C10H11BrClNO2/c1-10(2,11)9(15)13-7-5-6(12)3-4-8(7)14/h3-5,14H,1-2H3,(H,13,15)
• InChIKey: NAQCIAHQQWNVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide
• IUPAC Traditional name: 2-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide
• Synonyms: 2-Bromo-N-(5-chloro-2-hydroxyphenyl)-2-methylpropionamide

Database IDs

• MDL Number: MFCD11226533
• PubChem SID: 160993227
• PubChem CID: 11208595

CALCULATED PROPERTIES

• Acid pKa: 8.23514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2350118
• LogD (pH = 7.4): 3.1769862
• Log P: 3.2358048
• Molar Refractivity: 64.6506 cm^3
• Polarizability: 24.230686 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%