4-fluoro-2,6-dinitrophenol

• ChemBase ID: 9562
• Molecular Formular: C6H3FN2O5
• Molecular Mass: 202.0968232
• Monoisotopic Mass: 202.00259943
• SMILES: [N+](=O)(c1c(O)c([N+](=O)[O-])cc(c1)F)[O-]
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3FN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H
• InChIKey: MDOWEUXXLVBZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,6-dinitrophenol
• IUPAC Traditional name: 4-fluoro-2,6-dinitrophenol
• Synonyms: 2,6-Dinitro-4-fluorophenol 97%; 2,6-Dinitro-4-fluorophenol; 2,6-Dinitro-4-fluorophenol; 2,6-二硝基-4-氟苯酚

Database IDs

• CAS Number: 364-32-9
• MDL Number: MFCD00179333
• PubChem SID: 160972869
• PubChem CID: 94951

CALCULATED PROPERTIES

• Acid pKa: 3.925505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27830923
• LogD (pH = 7.4): -0.18498777
• Log P: 1.6923509
• Molar Refractivity: 40.8963 cm^3
• Polarizability: 14.842071 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-56°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%