5-bromo-4-fluoro-2-nitrobenzoic acid

• ChemBase ID: 290458
• Molecular Formular: C7H3BrFNO4
• Molecular Mass: 264.0054232
• Monoisotopic Mass: 262.9229478
• SMILES: O=C(O)c1cc(Br)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3BrFNO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: SRAJUIZMZUCXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-2-nitrobenzoic acid
• IUPAC Traditional name: 5-bromo-4-fluoro-2-nitrobenzoic acid
• Synonyms: 5-Bromo-4-fluoro-2-nitrobenzoic acid

Database IDs

• CAS Number: 1330750-23-6
• PubChem SID: 180675989
• PubChem CID: 54758732

CALCULATED PROPERTIES

• Acid pKa: 1.6620932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87362766
• LogD (pH = 7.4): -1.0445217
• Log P: 2.4822674
• Molar Refractivity: 47.4739 cm^3
• Polarizability: 17.688398 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%