3-bromo-4-fluoro-5-nitrobenzoic acid

• ChemBase ID: 291611
• Molecular Formular: C7H3BrFNO4
• Molecular Mass: 264.0054232
• Monoisotopic Mass: 262.9229478
• SMILES: O=C(O)c1cc([N+](=O)[O-])c(F)c(Br)c1
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1F)Br)C(=O)O
• InChI: InChI=1S/C7H3BrFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12)
• InChIKey: DEPOWDIDJDBOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 3-bromo-4-fluoro-5-nitrobenzoic acid
• Synonyms: 3-Bromo-4-fluoro-5-nitrobenzoic acid

Database IDs

• CAS Number: 1290117-21-3
• MDL Number: MFCD18914494
• PubChem SID: 180677142
• PubChem CID: 54758723

CALCULATED PROPERTIES

• Acid pKa: 3.5334613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52278465
• LogD (pH = 7.4): -0.8828524
• Log P: 2.4822674
• Molar Refractivity: 47.4739 cm^3
• Polarizability: 17.68585 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%