1-chloro-4,5-difluoro-2-nitrobenzene

• ChemBase ID: 95985
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: [N+](=O)(c1c(cc(c(c1)F)F)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C6H2ClF2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
• InChIKey: BONLKUDAFUJZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 771-76-6
• MDL Number: MFCD04973764
• PubChem SID: 162082634
• PubChem CID: 10130330

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: 38.6203 cm^3
• Polarizability: 13.903034 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118°C
• Hydrophobicity(logP): 2.664

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%