4-fluoro-3,5-dinitrobenzoic acid

• ChemBase ID: 263174
• Molecular Formular: C7H3FN2O6
• Molecular Mass: 230.1069232
• Monoisotopic Mass: 229.99751405
• SMILES: c1(c(c([N+](=O)[O-])cc(c1)C(=O)O)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1F)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H3FN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
• InChIKey: DQCNIBCDZAAPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-3,5-dinitrobenzoic acid
• Synonyms: 4-fluoro-3,5-dinitrobenzoic acid

Database IDs

• MDL Number: MFCD03021421
• PubChem SID: 164319084
• PubChem CID: 3458305

CALCULATED PROPERTIES

• Acid pKa: 3.5148997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32384646
• LogD (pH = 7.4): -1.7173829
• Log P: 1.653499
• Molar Refractivity: 48.18 cm^3
• Polarizability: 16.671799 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%