2-bromo-3,5-dinitrobenzoic acid

• ChemBase ID: 87922
• Molecular Formular: C7H3BrN2O6
• Molecular Mass: 291.01252
• Monoisotopic Mass: 289.91744783
• SMILES: O=C(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Br)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
• InChIKey: BBKJKUFARRJPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2-bromo-3,5-dinitrobenzoic acid
• Synonyms: 2-Bromo-3,5-dinitrobenzoic acid

Database IDs

• CAS Number: 116529-60-3
• MDL Number: MFCD00458630
• PubChem SID: 162074962
• PubChem CID: 3769937

CALCULATED PROPERTIES

• Acid pKa: 2.4655101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6347981
• LogD (pH = 7.4): -1.2331599
• Log P: 2.2795498
• Molar Refractivity: 55.5864 cm^3
• Polarizability: 19.925123 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-216°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive