1,3-dichloro-2-fluoro-4-nitrobenzene

• ChemBase ID: 94216
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)F)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)F)Cl
• InChI: InChI=1S/C6H2Cl2FNO2/c7-3-1-2-4(10(11)12)5(8)6(3)9/h1-2H
• InChIKey: JSEVUBOYVADSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-fluoro-4-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-fluoro-4-nitrobenzene
• Synonyms: 1,3-Dichloro-2-fluoro-4-nitrobenzene; 2,4-Dichloro-3-fluoronitrobenzene

Database IDs

• CAS Number: 393-79-3
• MDL Number: MFCD00042240
• PubChem SID: 162080871
• PubChem CID: 223081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2640214
• LogD (pH = 7.4): 3.2640214
• Log P: 3.2640214
• Molar Refractivity: 42.2045 cm^3
• Polarizability: 16.052782 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/1mm
• Flash Point: >110°C
• Density: 1.6

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%