4-bromo-3,5-dimethylbenzamide

• ChemBase ID: 294124
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: O=C(N)c1cc(C)c(Br)c(C)c1
• Canonical SMILES: NC(=O)c1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C9H10BrNO/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H2,11,12)
• InChIKey: ATWMWAQQPBRPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylbenzamide
• IUPAC Traditional name: 4-bromo-3,5-dimethylbenzamide
• Synonyms: 4-Bromo-3,5-dimethylbenzamide

Database IDs

• CAS Number: 864825-81-0
• PubChem SID: 180679655
• PubChem CID: 25417812

CALCULATED PROPERTIES

• Acid pKa: 14.526044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6194808
• LogD (pH = 7.4): 2.6194816
• Log P: 2.6194816
• Molar Refractivity: 52.8416 cm^3
• Polarizability: 19.523067 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%