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

• ChemBase ID: 276786
• Molecular Formular: C7H3BrFNO4
• Molecular Mass: 264.0054232
• Monoisotopic Mass: 262.9229478
• SMILES: c1([N+](=O)[O-])cc(c(cc1Br)F)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1Br)F
• InChI: InChI=1S/C7H3BrFNO4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,(H,11,12)
• InChIKey: OGSIBDAVDNXXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11977380
• PubChem SID: 164332696
• PubChem CID: 9813908

CALCULATED PROPERTIES

• Acid pKa: 2.8661044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10064161
• LogD (pH = 7.4): -1.0062208
• Log P: 2.4822674
• Molar Refractivity: 48.4781 cm^3
• Polarizability: 17.686102 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%