4-Chloro-3,5-dinitrobenzotrifluoride

HCID 9809CAS 393-75-9

Basic information

Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey
HFHAVERNVFNSHL-UHFFFAOYSA-N
Molecular formula
C7H2ClF3N2O4
Average molar mass
270.55 g/mol
Monoisotopic mass
269.9655187

Names & identifiers

Preferred name
4-Chloro-3,5-dinitrobenzotrifluoride
IUPAC
2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
English name
1,3-Dinitro-2-chloro-5-trifluoromethylbenzene
Molecular formula
C7H2ClF3N2O4
Molecular weight
270.55

Names & synonyms

4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE393-75-92-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene3,5-Dinitro-4-chlorobenzotrifluorideBenzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-CHLORALIN1-Chloro-2,6-dinitro-4-(trifluoromethyl)benzene2,6-Dinitro-4-trifluoromethylchlorobenzene4-(Trifluoromethyl)-2,6-dinitrochlorobenzeneDTXSID8024781T97IUB50MN4-Chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene
Show more names
CDNTDNT-CLCDNT, DNT-Cl4-chloro-3,5-di1,3-Dinitro-2-chloropesticide interMediate
4-Chloro-alpha,alpha,alpha-trifluoro-3,5-dinitrotolueneNSC-88274DTXCID604781Toluene, 4-chloro-alpha,alpha,alpha-trifluoro-3,5-dinitro-RefChem:98414206-889-3Trifluoromethyl-3,5-dinitro-4-chlorobenzeneMFCD00007068

Database identifiers

CAS
393-75-9
PubChem CID
9809
DTXSID
DTXSID8024781
ChEMBL
CHEMBL144530
UNII
T97IUB50MN
EC Number
206-889-3
Nikkaji
J29.541H

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
91.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
0
Heavy atoms
17

Experimental & physicochemical properties

Flash Point126 °C
Melting Point133 to 136 °F (NTP, 1992)
Vapor Pressure0.000134 [mmHg]
Physical Description · 3 items

4-chloro-3,5-dinitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. (NTP, 1992)

Other Solid; Dry Powder

Yellow solid; [CAMEO] Yellow crystalline solid; [MSDSonline]

Physicochemical properties

Melting point
50 · 50-55 °C (lit.)
Boiling point
250 °C · >250°C
Density
1.6 · 1.6
Flash point
126 °C · 126°C
storage temp.
Sealed in dry,Room Temperature
solubility
water: insoluble

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302+H332 (21.2%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute 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 exposure; Respiratory 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.

Hazard information

Regulatory Information · 3 items

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/7225;Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108

Other Safety InformationIMAP assessments - Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-: Human health tier I assessment
DOT LabelPoison
Fire Hazards · 1 item

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)

Health HazardsACUTE/CHRONIC HAZARDS: Very toxic. Flammable. Irritant. Very hazardous decomposition. (NTP, 1992)
Hazards Summary · 1 item

Causes convulsions, methemoglobinemia, and ataxia in high-dose feeding studies of rats; [RTECS] Emergency treatment: Irritants; [HSDB] An irritant; May be absorbed through skin; Effects in high-dose animal studies include convulsions and methemoglobinemia; [MSDSonline]

Safety & protection

Fire Fighting · 1 item

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)

First Aid · 1 item

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 area; take 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 used; if 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)

Nonfire Spill Response · 1 item

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 · 1 item

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 directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 item

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)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Regulatory information

Regulatory Information · 3 items

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/7225;Status: Cease Manufacture Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6108

Safety data

PPE
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk
3
tsca
TSCA listed
rtecs
XS9065000
ridadr
UN 2811 6.1/PG 2
hs_code
29049085

Chemistry & industry

Uses & manufacturing

Uses · 3 items

Used as a chemical intermediate for herbicides; [HSDB]

INTERMEDIATE IN SYNTHESIS OF HERBICIDE TRIFLURALIN

CHEM INT FOR HERBICIDES (EG, TREFLAN)

U.S. Exports · 2 items

(1977) No Data

(1979) No Data

U.S. Imports · 2 items

(1977) No Data

(1979) No Data

U.S. Production · 3 items

2023: <75,000 lb;2022: 75,000 - <500,000 lb;2021: 75,000 - <500,000 lb;2020: 75,000 - <500,000 lb

(1977) No Data

(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Consumption PatternsESSENTIALLY 100% AS A CHEM INT
Industry UsesIntermediate

Applications

Uses4-Chloro-3,5-dinitrobenzotrifluoride is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs.

General DescriptionYellow crystals.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]

Related reactions

49 records

Linked notes

Loading…