N-(4-bromophenyl)-N-methylacetamide

• ChemBase ID: 60932
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(C(=O)C)(c1ccc(cc1)Br)C
• Canonical SMILES: CN(c1ccc(cc1)Br)C(=O)C
• InChI: InChI=1S/C9H10BrNO/c1-7(12)11(2)9-5-3-8(10)4-6-9/h3-6H,1-2H3
• InChIKey: JDWFXKUASRMYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-N-methylacetamide
• IUPAC Traditional name: N-(4-bromophenyl)-N-methylacetamide
• Synonyms: N-(4-Bromophenyl)-N-methylacetamide

Database IDs

• CAS Number: 50438-47-6
• MDL Number: MFCD00094195
• PubChem SID: 162026673
• PubChem CID: 4324567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8437749
• LogD (pH = 7.4): 1.8437749
• Log P: 1.8437749
• Molar Refractivity: 51.6597 cm^3
• Polarizability: 19.849695 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false