4-bromo-N,N-dimethylbenzamide

• ChemBase ID: 57316
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(=O)(c1ccc(cc1)Br)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C9H10BrNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
• InChIKey: BRRVYBRXLUEEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-bromo-N,N-dimethylbenzamide
• Synonyms: 4-Bromo-N,N-dimethylbenzamide

Database IDs

• CAS Number: 18469-37-9
• MDL Number: MFCD00463696
• PubChem SID: 162062079
• PubChem CID: 140389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0399907
• LogD (pH = 7.4): 2.039991
• Log P: 2.039991
• Molar Refractivity: 52.5526 cm^3
• Polarizability: 19.660812 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false