2-(4-bromophenyl)-N,N-dimethylacetamide

• ChemBase ID: 37727
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(N(C)C)Cc1ccc(Br)cc1
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H12BrNO/c1-12(2)10(13)7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: CNGVHZAORFMGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-bromophenyl)-N,N-dimethylacetamide
• Synonyms: 2-(4-Bromophenyl)-N,N-dimethylacetamide; 2-(4-Bromophenyl)-N,N-dimethylacetamide

Database IDs

• CAS Number: 19715-80-1
• MDL Number: MFCD02860725
• PubChem SID: 161001034
• PubChem CID: 4631595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0201561
• LogD (pH = 7.4): 2.0201561
• Log P: 2.0201561
• Molar Refractivity: 56.604 cm^3
• Polarizability: 21.676483 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): C10H12BrNO

DETAILS

Sigma Aldrich - CBR00435

Other Notes
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Legal Information
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