1,2-difluoro-4,5-dinitrobenzene

• ChemBase ID: 266468
• Molecular Formular: C6H2F2N2O4
• Molecular Mass: 204.0878864
• Monoisotopic Mass: 203.99826299
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C6H2F2N2O4/c7-3-1-5(9(11)12)6(10(13)14)2-4(3)8/h1-2H
• InChIKey: XOAAAPHKZDETSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4,5-dinitrobenzene
• IUPAC Traditional name: 1,2-difluoro-4,5-dinitrobenzene
• Synonyms: 1,2-difluoro-4,5-dinitrobenzene

Database IDs

• MDL Number: MFCD00185597
• PubChem SID: 164322378
• PubChem CID: 12700910

CALCULATED PROPERTIES

• Acid pKa: 17.579762
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.138618
• LogD (pH = 7.4): 2.138618
• Log P: 2.138618
• Molar Refractivity: 41.1402 cm^3
• Polarizability: 14.047771 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%