3-bromo-4-methylbenzamide

• ChemBase ID: 45279
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(c1cc(c(cc1)C)Br)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H8BrNO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H2,10,11)
• InChIKey: HAUIONXDUJDQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylbenzamide
• IUPAC Traditional name: 3-bromo-4-methylbenzamide
• Synonyms: 3-Bromo-4-methylbenzamide

Database IDs

• CAS Number: 183723-09-3; 35573-93-4
• MDL Number: MFCD03306087
• PubChem SID: 162050042
• PubChem CID: 681061

CALCULATED PROPERTIES

• Acid pKa: 14.481132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1060596
• LogD (pH = 7.4): 2.1060603
• Log P: 2.10606
• Molar Refractivity: 47.8004 cm^3
• Polarizability: 17.782547 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%