3-bromo-2-hydroxy-5-nitrobenzoic acid

• ChemBase ID: 45184
• Molecular Formular: C7H4BrNO5
• Molecular Mass: 262.01436
• Monoisotopic Mass: 260.92728423
• SMILES: c1(c(c(cc([N+](=O)[O-])c1)Br)O)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4BrNO5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: GHJLCCLHTCSRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-nitrobenzoic acid
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-nitrobenzoic acid
• Synonyms: 3-Bromo-2-hydroxy-5-nitrobenzenecarboxylic acid

Database IDs

• CAS Number: 57688-24-1
• MDL Number: MFCD00463874
• PubChem SID: 162049947
• PubChem CID: 3383097

CALCULATED PROPERTIES

• Acid pKa: 2.229865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3992941
• LogD (pH = 7.4): -1.1593647
• Log P: 2.686
• Molar Refractivity: 50.2426 cm^3
• Polarizability: 18.476927 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%