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

• ChemBase ID: 100822
• Molecular Formular: C6H2ClFN2O4
• Molecular Mass: 220.5424832
• Monoisotopic Mass: 219.96871245
• SMILES: Clc1c(cc(c(c1)F)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1F)Cl
• InChI: InChI=1S/C6H2ClFN2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
• InChIKey: RXVKLMKODREOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-fluoro-2,4-dinitrobenzene
• IUPAC Traditional name: 1-chloro-5-fluoro-2,4-dinitrobenzene
• Synonyms: 1-Chloro-2,4-dinitro-5-fluorobenzene 98%

Database IDs

• CAS Number: 327-91-3
• MDL Number: MFCD00047671
• PubChem SID: 162087103
• PubChem CID: 223079

CALCULATED PROPERTIES

• Acid pKa: 17.606253
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5999608
• LogD (pH = 7.4): 2.5999608
• Log P: 2.5999608
• Molar Refractivity: 45.7286 cm^3
• Polarizability: 16.15535 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant