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4-Chlor-3,5-dinitro-α,α,α-trifluortoluol
4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE · CDNT · 3,5-DINITRO-4-CHLOROBENZOTRIFLUORIDE · 2-CHLORO-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE · DNT-CL · Chloralin · CDNT, DNT-Cl · 4-chloro-3,5-di
Identifikatoren & physikalische Daten
| CAS No. | 393-75-9 |
|---|---|
| Summenformel | C7H2ClF3N2O4 |
| Durchschnittliche Molmasse | 270,55 g/mol |
| Monoisotopische Masse | 269,9655187 g/mol |
| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl |
| InChIKey | HFHAVERNVFNSHL-UHFFFAOYSA-N |
| PubChem CID | 9809 |
| ChEMBL | CHEMBL144530 |
| EC No. | 206-889-3 |
| DTXSID | DTXSID8024781 |
| Lokaler Name | 4-Chlor-3,5-dinitro-α,α,α-trifluortoluol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 303 |
| Flammpunkt | 126 °C126°C |
| Schmelzpunkt | 133 to 136 °F (NTP, 1992)50-55 °C (lit.) |
| Dampfdruck | 0.000134 [mmHg] |
| Physical Description | 4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)Other SolidDry PowderYellow solid[CAMEO] Yellow crystalline solid[MSDSonline] |
| Siedepunkt | >250°C |
| Dichte | 1.6 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | water: insolubleInsoluble in water. |
| Aggregatzustand | powder to crystal |
| Farbe | Light yellow to Yellow to Orange |
| BRN | 1220937 |
| Henry-Konstante | 1.8×101 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| 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 |
| SMILES | [O-][N+](=O)c1cc(cc(c1Cl)[N+]([O-])=O)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 2.5 |
| CAS Datenbank | 393-75-9(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-(393-75-9) |
| EPA chemische Informationen | 4-Chloro-3,5-dinitrobenzotrifluoride (393-75-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oralacute toxicity, inhalation]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H310 (77.3%): Fatal in contact with skin [Danger Acute toxicity, dermal]H315 (69.7%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (22%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (22%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (46.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (41.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (64.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 132 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/7225Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108 |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: Human health tier I assessment |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Some are oxidizers and may ignite combustibles (wood, paper, oil, clothing, etc.). Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. For electric vehicles or equipment, ERG Guide 147 (lithium ion or sodium ion batteries) or ERG Guide 138 (sodium batteries) should also be consulted. (ERG, 2024) |
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: Very toxic. Flammable. Irritant. Very hazardous decomposition. (NTP, 1992) |
| Gefahrenübersicht | Causes convulsions, methemoglobinemia, and ataxia in high-dose feeding studies of rats[RTECS] Emergency treatment: Irritants[HSDB] An irritantMay be absorbed through skinEffects in high-dose animal studies include convulsions and methemoglobinemia[MSDSonline] |
| Reaktive Gruppe | Nitro, Nitroso, Nitrate, and Nitrite Compounds, OrganicFluorinated Organic CompoundsAryl Halides |
| Reactivity Profile | A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups. |
| Air and Water Reactions | No rapid reaction with air. No rapid reaction with water. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute Tox. 2 (77.3%)Skin Irrit. 2 (69.7%)Skin Sens. 1 (22%)Eye Irrit. 2 (47.7%)Acute Tox. 4 (22%)STOT SE 3 (46.2%)Aquatic Acute 1 (41.7%)Aquatic Chronic 1 (64.4%) |
| Brandbekämpfung | This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992) |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. (NTP, 1992) |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directionsalso, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter.RECOMMENDED GLOVE MATERIALS: Permeation data indicate that Viton gloves may provide protection to contact with this compound. Viton over latex gloves is recommended. However, if this chemical makes direct contact with your gloves, or if a tear, hole or puncture develops, remove them at once. (NTP, 1992) |
| Unerwünschte Wirkungen | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29049085 |
| RTECS-Nr. | XS9065000 |
| R-Sätze (R) | 22-24-36/37/38 |
| Gefahrensymbole | T,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37-45-36-26 |
| Gefahrenklasse | 6.1Acute Tox. 2 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Gefahrstoffdaten | 393-75-9(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
4-Chloro-3,5-dinitrobenzotrifluoride is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.