4-fluoro-1,2-dinitrobenzene

• ChemBase ID: 9614
• Molecular Formular: C6H3FN2O4
• Molecular Mass: 186.0974232
• Monoisotopic Mass: 186.00768481
• SMILES: c1cc(c(cc1F)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3FN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
• InChIKey: IRIUWJQQUVBRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,2-dinitrobenzene
• IUPAC Traditional name: 4-fluoro-1,2-dinitrobenzene
• Synonyms: 1,2-Dinitro-4-fluorobenzene; 3,4-Dinitrofluorobenzene 97%; 3,4-Dinitrofluorobenzene; 1-Fluoro-3,4-dinitrobenzene; 4-Fluoro-1,2-dinitrobenzene

Database IDs

• CAS Number: 364-53-4
• MDL Number: MFCD00236671
• PubChem SID: 160972921
• PubChem CID: 298675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9959161
• LogD (pH = 7.4): 1.9959161
• Log P: 1.9959161
• Molar Refractivity: 38.9154 cm^3
• Polarizability: 14.113783 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.282503

PROPERTIES

Physical Property

• Melting Point: 55-56°C
• Flash Point: >110°C

Safety Information

• Storage Warning: TOXIC; Toxic/Mutagenic/Irritant/Corrosive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%