1-fluoro-5-methyl-2,4-dinitrobenzene

• ChemBase ID: 95167
• Molecular Formular: C7H5FN2O4
• Molecular Mass: 200.1240032
• Monoisotopic Mass: 200.02333487
• SMILES: [N+](=O)(c1c(cc(c(c1)[N+](=O)[O-])F)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1C)F
• InChI: InChI=1S/C7H5FN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
• InChIKey: CMIMRMOSIVTUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-5-methyl-2,4-dinitrobenzene
• IUPAC Traditional name: 1-fluoro-5-methyl-2,4-dinitrobenzene
• Synonyms: 2,4-Dinitro-1-fluoro-5-methylbenzene; 2,4-Dinitro-5-fluorotoluene 99%; 1-Fluoro-5-Methyl-2,4-dinitrobenzene

Database IDs

• CAS Number: 349-01-9
• MDL Number: MFCD00205111
• PubChem SID: 162081817
• PubChem CID: 520705

CALCULATED PROPERTIES

• Acid pKa: 18.702745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5093374
• LogD (pH = 7.4): 2.5093374
• Log P: 2.5093374
• Molar Refractivity: 43.9566 cm^3
• Polarizability: 15.828192 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 97%