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HCID 9821Erstellt: 24. Oktober 2026

4-Nitro-α,α,α-trifluortoluol

1-Nitro-4-(trifluoromethyl)benzene · 4-NitrobenzotrifL · TIMTEC-BB SBB008524 · nitrobenzotrifluorides · p-nitrotrifluorotoluene · 4-NITROBENZOTRIFLUORIDE · p-Nitrobenzotrifluoride · 4-Nitrotrifluorotoluene

https://huagongshe.com/de/chemical/9821

Molekülstruktur von 4-Nitro-α,α,α-trifluortoluol

Identifikatoren & physikalische Daten

CAS No.402-54-0
SummenformelC7H4F3NO2
Durchschnittliche Molmasse191,11 g/mol
Monoisotopische Masse191,01941286 g/mol
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChIKeyXKYLCLMYQDFGKO-UHFFFAOYSA-N
PubChem CID9821
EC No.206-948-3
DTXSIDDTXSID0075281
Lokaler Name4-Nitro-α,α,α-trifluortoluol

Chemische & physikalische Eigenschaften

XLogP2,5
Polarare Oberfläche (TPSA)45,8
H-Brücken-Donoren0
H-Brücken-Akzeptoren5
Frei drehbare Bindungen0
Schwere Atome13
Formalladung0
Komplexität191
Physical DescriptionP-nitrobenzotrifluoride appears as a thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.
Schmelzpunkt38-40 °C (lit.)
Siedepunkt81-83 °C/10 mmHg (lit.)
Dichte1.3910 (estimate)
Flammpunkt191 °F
Löslichkeitsoluble in Methanol
AggregatzustandCrystalline Powder, Crystals or Crystalline Mass
FarbeWhite to yellow
StabilitätStable. Incompatible with strong bases, strong oxidizing agents, strong reducing agents.
InChI1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
InChIKeyXKYLCLMYQDFGKO-UHFFFAOYSA-N
SMILES[O-][N+](=O)c1ccc(cc1)C(F)(F)F
CAS Datenbank402-54-0(CAS DataBase Reference)
NIST chemische Informationen4-Nitro-alpha,alpha,alpha-trifluorotoluene(402-54-0)
EPA chemische InformationenBenzene, 1-nitro-4-(trifluoromethyl)- (402-54-0)

Sicherheit & Vorschriften

GHS-EinstufungDangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (97.8%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 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.
DOT-KennzeichnungPoison
BrandgefahrenExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Combustible material: may burn but does not ignite readily. Containers may explode when heated. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024)
GesundheitsgefahrenExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reaktive GruppeHydrocarbons, AromaticNitro, Nitroso, Nitrate, and Nitrite Compounds, OrganicFluorinated Organic Compounds
Reactivity ProfileOrganonitrate 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 ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (100%)Acute Tox. 4 (11.1%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)Acute Tox. 2 (97.8%)STOT SE 3 (97.8%)
BrandbekämpfungExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:SMALL FIRE: Dry chemical, CO2 or water spray.LARGE FIRE: Water spray, fog or regular foam. If it can be done safely, move undamaged containers away from the area around the fire. Dike runoff from fire control for later disposal. Avoid aiming straight or solid streams directly onto the product.FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzlesif this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Erste HilfeExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Refer to the "General First Aid" section. Specific First Aid: Removal of solidified molten material from skin requires medical assistance. (ERG, 2024)
Freisetung ohne BrandExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)
Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (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)Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer when there is NO RISK OF FIRE. Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)
Wassergefährdungsklasse (WGK)3
UN-TransportnummerUN 3431 6.1/PG 2
Zollcode29049090
R-Sätze (R)22-26-36/37/38-21/22
GefahrensymboleT+,T,Xi
hazard_noteToxic/Irritant
Sicherheitshinweise (S)26-28-36/37-45-36/37/39-28A
Gefahrenklasse6.1Acute Tox. 2 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
VerpackungsgruppeII
Lagerklasse6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials