2-fluoro-3,5-dinitrobenzoic acid

• ChemBase ID: 263071
• Molecular Formular: C7H3FN2O6
• Molecular Mass: 230.1069232
• Monoisotopic Mass: 229.99751405
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)C(=O)O)F
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H3FN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
• InChIKey: VJNLENXGKDEAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2-fluoro-3,5-dinitrobenzoic acid
• Synonyms: 2-fluoro-3,5-dinitrobenzoic acid

Database IDs

• MDL Number: MFCD00185653
• PubChem SID: 164318981
• PubChem CID: 615404

CALCULATED PROPERTIES

• Acid pKa: 2.5235023
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2162747
• LogD (pH = 7.4): -1.8568685
• Log P: 1.653499
• Molar Refractivity: 48.18 cm^3
• Polarizability: 16.672348 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%