2-Nitro-alpha,alpha,alpha-trifluorotoluene

HCID 9795CAS 384-22-5

Basic information

Standard SMILES
O=[N+]([O-])c1ccccc1C(F)(F)F
InChIKey
NDZJSUCUYPZXPR-UHFFFAOYSA-N
Molecular formula
C7H4F3NO2
Average molar mass
191.11 g/mol
Monoisotopic mass
191.01941286

Names & identifiers

Preferred name
2-Nitro-alpha,alpha,alpha-trifluorotoluene
IUPAC
1-nitro-2-(trifluoromethyl)benzene
English name
2-Nitrobenzotrifluoride
Molecular formula
C7H4F3NO2
Molecular weight
191.11

Names & synonyms

2-Nitrobenzotrifluoride1-Nitro-2-(trifluoromethyl)benzene2-NITRO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENEHSDB 4260CCRIS 2813DTXSID4025793UNII-OVB3L8GIVJEINECS 206-855-8DTXCID8057932-Nitro-.alpha.,.alpha.,.alpha.-trifluorotolueneToluene, 2-nitro-.alpha.,.alpha.,.alpha.-trifluoro-NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE, 2-
Show more names
2-Nitro-Alpha1-Nitro-2-(trifL2-NitrobenzotrifluorO-NITROBENZOTRIFLUORIDE2-Nitrobenzotrifluoride98%2-Nitrobenzotrifluoride 98%Ortho nitrotrifluorotoluene2-NitrotrifluoromethylbenzeneA,A,A-TRIFLUORO-O-NITROTOLUENE
2-NITRO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROTOLUENE [HSDB]oNitrobenzotrifluoride2NitrobenzotrifluorideRefChem:88697o(Trifluoromethyl)nitrobenzene1Nitro2(trifluoromethyl)benzene1-Nitro-2(trifluoromethyl)benzeneBenzene, 1nitro2(trifluoromethyl)

Database identifiers

CAS
384-22-5
PubChem CID
9795
DTXSID
DTXSID4025793
ChEMBL
CHEMBL3182055
UNII
OVB3L8GIVJ
EC Number
206-855-8
Nikkaji
J29.529I

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
13

Experimental & physicochemical properties

Flash Point · 2 items

204 °F (NTP, 1992)

96 °C

Boiling Point219 to 221 °F at 20 mmHg (NTP, 1992)
Melting Point88 to 90 °F (NTP, 1992)
Vapor Pressure0.14 [mmHg]
Physical Description · 2 items

2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)

Yellow solid; [CAMEO] Colorless crystalline solid; mp = 31-32 deg C; [MSDSonline]

Physicochemical properties

Melting point
32 °C · 32°C
Boiling point
216 °C · 216°C
Density
1.391 · 1.3910 (estimate)
Flash point
95 °C · 95°C
solubility
Chloroform (Slightly), Methanol (Slightly)
form
low melting solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (50%): Toxic in contact with skin [Danger 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 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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

DOT LabelPoison
Fire HazardsThis compound is combustible. (NTP, 1992)
Health Hazards · 1 item

Excerpt 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)

Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] An irritant; [MSDSonline]
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic;Fluorinated Organic Compounds
Reactivity Profile · 1 item

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.

Safety & protection

Fire FightingFires involving this compound can be controlled using drychemicals, carbon dioxide or Halon extinguishers. (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. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. 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: 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. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. 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

Excerpt 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 Evacuation · 1 item

Excerpt 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 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 a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

Toxicology

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

Safety data

rtecs
XT3480000
ridadr
3431
hs_code
2921420090
risk_code
23/24/25-36/37/38
Signal word
Danger
Symbol(GHS)
GHS06

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used as a research chemical; Not commercially produced in the US; [HSDB]

RESEARCH CHEMICAL

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 · 2 items

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of ManufacturingNITRATION OF BENZOTRIFLUORIDE

Applications

Uses2-Nitrobenzotrifluoride can be used for self-repairing polyimide based on dynamic imine bond.

General DescriptionYellow crystals. Insoluble in water.

Suppliers50 total

上海策嵘生物科技有限公司[email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
山东玖玥生物科技有限公司18853316981
江苏能越新材料科技有限公司13376001577 · [email protected]

Related reactions

5 records

Linked notes

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