1-chloro-2,3-difluoro-4-nitrobenzene

• ChemBase ID: 94248
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: Fc1c(ccc(c1F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)F)Cl
• InChI: InChI=1S/C6H2ClF2NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
• InChIKey: OFQRRFRIDGZHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3-difluoro-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2,3-difluoro-4-nitrobenzene
• Synonyms: 1-Chloro-2,3-difluoro-4-nitrobenzene; 4-Chloro-2,3-difluoronitrobenzene

Database IDs

• CAS Number: 169468-80-8
• MDL Number: MFCD06658265
• PubChem SID: 162080903
• PubChem CID: 9837025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8026786
• LogD (pH = 7.4): 2.8026786
• Log P: 2.8026786
• Molar Refractivity: 37.6161 cm^3
• Polarizability: 13.903664 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%