4-bromobenzene-1,2-dicarboxamide

• ChemBase ID: 797524
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: c1(c(cc(cc1)Br)C(=O)N)C(=O)N
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N)C(=O)N
• InChI: InChI=1S/C8H7BrN2O2/c9-4-1-2-5(7(10)12)6(3-4)8(11)13/h1-3H,(H2,10,12)(H2,11,13)
• InChIKey: KTDBONJJPFEBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,2-dicarboxamide
• IUPAC Traditional name: 4-bromobenzene-1,2-dicarboxamide
• Synonyms: 1,2-BenzenedicarboxaMide, 4-broMo-

Database IDs

• CAS Number: 490038-15-8

CALCULATED PROPERTIES

• Acid pKa: 13.06489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44327876
• LogD (pH = 7.4): 0.44327986
• Log P: 0.44327903
• Molar Refractivity: 51.8376 cm^3
• Polarizability: 19.018568 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%