1,3-difluoro-2,4-dinitrobenzene

• ChemBase ID: 241048
• Molecular Formular: C6H2F2N2O4
• Molecular Mass: 204.0878864
• Monoisotopic Mass: 203.99826299
• SMILES: c1(c([N+](=O)[O-])ccc(c1[N+](=O)[O-])F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C6H2F2N2O4/c7-3-1-2-4(9(11)12)5(8)6(3)10(13)14/h1-2H
• InChIKey: FMVDUSBGCFWYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2,4-dinitrobenzene
• IUPAC Traditional name: 1,3-difluoro-2,4-dinitrobenzene
• Synonyms: 1,3-difluoro-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00798573
• PubChem SID: 164296958
• PubChem CID: 256589

CALCULATED PROPERTIES

• Acid pKa: 19.835476
• 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: 14.047799 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%