4-amino-3-bromo-5-nitrobenzoic acid

• ChemBase ID: 290358
• Molecular Formular: C7H5BrN2O4
• Molecular Mass: 261.0296
• Monoisotopic Mass: 259.94326865
• SMILES: O=C(O)c1cc([N+](=O)[O-])c(N)c(Br)c1
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Br)C(=O)O
• InChI: InChI=1S/C7H5BrN2O4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,9H2,(H,11,12)
• InChIKey: JCSIZMVUEBODFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromo-5-nitrobenzoic acid
• IUPAC Traditional name: 4-amino-3-bromo-5-nitrobenzoic acid
• Synonyms: 4-Amino-3-bromo-5-nitrobenzoic acid

Database IDs

• CAS Number: 556651-33-3
• PubChem SID: 180675889
• PubChem CID: 54758770

CALCULATED PROPERTIES

• Acid pKa: 4.0502553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69934356
• LogD (pH = 7.4): -0.96889937
• Log P: 2.1606395
• Molar Refractivity: 51.9579 cm^3
• Polarizability: 18.925583 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%