2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene

• ChemBase ID: 7279
• Molecular Formular: C7H2ClF3N2O4
• Molecular Mass: 270.5499896
• Monoisotopic Mass: 269.96551889
• SMILES: c1(cc(c(c(c1)[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
• InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene; 2-Chloro-3,5-dinitro-α,α,α-trifluorotoluene; 1-Chloro-2,4-dinitro-6-(trifluoromethyl)benzene; 2-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene; 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene; 2-Chloro-3,5-dinitrobenzotrifluoride; 2-Chloro-3,5-dinitrobenzotrifluoride; 2-Chloro-3,5-dinitrobenzotrifluoride 99%; 2-氯-3,5-二硝基三氟甲苯; 2-氯-3.5-二硝基三氟甲苯

Database IDs

• CAS Number: 392-95-0
• EC Number: 206-883-0
• MDL Number: MFCD00007076
• Beilstein Number: 2061156
• PubChem SID: 24854907; 160970586
• PubChem CID: 67851

CALCULATED PROPERTIES

• Acid pKa: 17.879028
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3351073
• LogD (pH = 7.4): 3.3351073
• Log P: 3.3351073
• Molar Refractivity: 49.4775 cm^3
• Polarizability: 17.901493 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 61-64°C; 62-64 °C(lit.); 62-64°C; 62-64°C; 63-65°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS: CZ0525750
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 36/37/38; R:36
• Safety Statements: 26-36/37/39-45; 26-37/39; S:26
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Linear Formula: ClC6H2(NO2)2CF3

DETAILS

MP Biomedicals - 05222685

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247995

Packaging
5 g in glass bottle

Toronto Research Chemicals - C365680

A benzene derivative that increases mutagenic activity in the glutathione transferase mutant (C36).

REFERENCES

• Hansson, L.O. et al.: Biochem. J., 344, 93 (1999)
• NIlsson, L.O. et al.: Biochim. Biophys. Acta, Prot. Struc. Mol. Enzymol., 1597, 157 (1999)