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

• ChemBase ID: 7277
• Molecular Formular: C7H2ClF3N2O4
• Molecular Mass: 270.5499896
• Monoisotopic Mass: 269.96551889
• SMILES: c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
• InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-DINO2 2-CL 5-CF3 benzene
• Synonyms: CDNT; DNT-Cl; 4-Chloro-3,5-dinitrobenzotrifluoride; 1,3-Dinitro-2-chloro-5-trifluoromethylbenzene; 4-Chloro-3,5-dinitrobenzotrifluoride 97%; 4-Chloro-3,5-dinitrobenzotrifluoride; 4-氯-3,5-二硝基三氟甲苯

Database IDs

• CAS Number: 393-75-9
• EC Number: 206-889-3
• MDL Number: MFCD00007068
• Beilstein Number: 1220937
• PubChem SID: 24851818; 160970584; 24854696
• PubChem CID: 9809

CALCULATED PROPERTIES

• 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: 17.913843 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.90836

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 50-55 °C; 50-55 °C(lit.); 50-58°C; 53-58°C; 56-58°C
• Boiling Point: >250°C; >250°C
• Flash Point: 126 °C; 126°C; 126°C(258°F); 258.8 °F
• Density: 1.6; 1.60

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• RTECS: XS9065000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-24; 22-24-36/37/38; R:22-27
• Safety Statements: 26-27-36/37-45; 36/37-45; S:28-29-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310; H310-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P361-P302+P350-P405-P501A; P280-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥90% (HPLC); 97%; 99%
• Grade: technical
• Linear Formula: ClC6H2(NO2)2CF3

DETAILS

MP Biomedicals - 05214240

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 197017

Packaging
5 g in glass bottle