2-bromo-5-fluoro-3-nitrobenzoic acid

• ChemBase ID: 235782
• Molecular Formular: C7H3BrFNO4
• Molecular Mass: 264.0054232
• Monoisotopic Mass: 262.9229478
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)F)Br
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H3BrFNO4/c8-6-4(7(11)12)1-3(9)2-5(6)10(13)14/h1-2H,(H,11,12)
• InChIKey: NECOPMNBEYPKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoro-3-nitrobenzoic acid
• IUPAC Traditional name: 2-bromo-5-fluoro-3-nitrobenzoic acid
• Synonyms: 2-bromo-5-fluoro-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12173018
• PubChem SID: 164291692
• PubChem CID: 18548583

CALCULATED PROPERTIES

• Acid pKa: 2.5364707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37735522
• LogD (pH = 7.4): -1.027534
• Log P: 2.4822674
• Molar Refractivity: 48.4781 cm^3
• Polarizability: 17.688152 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%