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

• ChemBase ID: 95821
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: [N+](=O)(c1c(c(c(cc1)F)Cl)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C6H2ClF2NO2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H
• InChIKey: CTVBVNKEMCGZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-difluoro-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-1,3-difluoro-4-nitrobenzene
• Synonyms: 3-Chloro-2,4-difluoronitrobenzene; 2-Chloro-1,3-difluoro-4-nitrobenzene; 2-Chloro-1,3-difluoro-4-nitrobenzene; 3-Chloro-2,4-difluoronitrobenzene 97%; 2-氯-1,3-二氟-4-硝基苯

Database IDs

• CAS Number: 3847-58-3
• EC Number: 411-980-8
• MDL Number: MFCD00042201
• PubChem SID: 162082470
• PubChem CID: 223080

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: 13.924232 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 45-49°C

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34-43-50/53
• Safety Statements: 22-26-28-36/37/39-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H400-H410-H302-H317
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%