4-bromo-N,2-dimethylbenzamide

• ChemBase ID: 247136
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: c1(C(=O)NC)c(cc(cc1)Br)C
• Canonical SMILES: CNC(=O)c1ccc(cc1C)Br
• InChI: InChI=1S/C9H10BrNO/c1-6-5-7(10)3-4-8(6)9(12)11-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: NFMDVDVBIHOWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,2-dimethylbenzamide
• IUPAC Traditional name: 4-bromo-N,2-dimethylbenzamide
• Synonyms: 4-bromo-N,2-dimethylbenzamide

Database IDs

• MDL Number: MFCD19597087
• PubChem SID: 164303046
• PubChem CID: 57516534

CALCULATED PROPERTIES

• Acid pKa: 15.0340395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.329736
• LogD (pH = 7.4): 2.3297362
• Log P: 2.3297362
• Molar Refractivity: 52.6971 cm^3
• Polarizability: 19.59147 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.085

Product Information

• Purity: 95%