1-chloro-2,3-difluoro-5-nitrobenzene

• ChemBase ID: 67668
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: c1(cc(c(c(c1)F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(cc(c1F)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: BSKCLLCICPDISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3-difluoro-5-nitrobenzene
• IUPAC Traditional name: 1-chloro-2,3-difluoro-5-nitrobenzene
• Synonyms: 3-Chloro-4,5-difluoronitrobenzene

Database IDs

• CAS Number: 53780-44-2
• MDL Number: MFCD06658261
• PubChem SID: 162033403
• PubChem CID: 104606

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: 13.902485 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%