2-bromo-N-methyl-N-phenylacetamide

• ChemBase ID: 16184
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(C(=O)CBr)(c1ccccc1)C
• Canonical SMILES: BrCC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C9H10BrNO/c1-11(9(12)7-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: YLDILLQKQASWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methyl-N-phenylacetamide
• IUPAC Traditional name: acetanilide, 2-bromo-N-methyl-
• Synonyms: 2-Bromo-N-methyl-N-phenylacetamide; 2-Bromo-N-methyl-N-phenylacetamide

Database IDs

• CAS Number: 29182-97-6
• MDL Number: MFCD01671340
• PubChem SID: 160979491
• PubChem CID: 34495

CALCULATED PROPERTIES

• Acid pKa: 18.491146
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7978613
• LogD (pH = 7.4): 1.7978613
• Log P: 1.7978613
• Molar Refractivity: 51.7736 cm^3
• Polarizability: 19.763012 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H10BrNO

DETAILS

Sigma Aldrich - CBR00334

Other Notes
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Legal Information
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