Basic information
- CAS
121-17-5- Standard SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl- InChIKey
TZGFQIXRVUHDLE-UHFFFAOYSA-N- Molecular formula
- C7H3ClF3NO2
- Average molar mass
- 225.55 g/mol
- Monoisotopic mass
- 224.98044068
Overview
3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Names & identifiers
- Preferred name
- 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
- IUPAC
- 1-chloro-2-nitro-4-(trifluoromethyl)benzene
- English name
- 4-Chloro-3-nitrobenzotrifluoride
- Molecular formula
- C7H3ClF3NO2
- Molecular weight
- 225.55
Names & synonyms
Show more names
Database identifiers
- CAS
121-17-5- PubChem CID
- 8462
- DTXSID
DTXSID2024799- ChEMBL
CHEMBL1723690- UNII
- 82344306TN
- EC Number
- 204-451-6
- Nikkaji
- J3.255G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
Physical Description
3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Colorless to dark-colored liquid; [CAMEO] Yellow liquid;
Physicochemical properties
- Melting point
- -2 °C · -2 °C
- Boiling point
- 222 °C · 222 °C(lit.)
- Density
- 1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
- vapor pressure
- 10 Pa · 10Pa at 25℃
- refractive index
- 20 · n20/D 1.489(lit.)
- Flash point
- 215 °F · 215 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Methanol (Slightly)
- form
- Liquid
- color
- Clear yellow
- Water Solubility
- Insoluble
- BRN
- 523986 · 523986
- Henry's Law Constant
- 7.2 · 7.2×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
- InChIKey
- TZGFQIXRVUHDLE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
- LogP
- 3.42 · 3.42
- CAS DataBase Reference
- 121 · 121-17-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 82344306 TN · 82344306TN
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-(121-17-5)
- EPA Substance Registry System
- 4 · 4-Chloro-3-nitrobenzotrifluoride (121-17-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
- 273 · P273-P301+P312+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2307 · UN 2307
- WGK Germany
- 2 · 2
- RTECS
- 9140000 · XS9140000
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29049085 · 29049085
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- Hazardous Substances Data
- 121 · 121-17-5(Hazardous Substances Data)
- REACH Registrations
- Active
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, 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 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Fire Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
· Combustible material: may burn but does not ignite readily.
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.
Hazards Summary
A mutagen and mild eye irritant; Causes somnolence, tremor, and ataxia in lethal-dose feeding studies of rats; [RTECS] A skin, eye, and mucous membrane irritant; Highly toxic by inhalation, ingestion, and skin absorption; [CAMEO] An irritant; [MSDSonline]
Reactivity Profile
Organonitrate 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.
DOT Emergency Guidelines
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an 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. Keep unauthorized personnel away. Stay upwind. Keep out of low areas.
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
For more DOT Emergency Guidelines (Complete) data for 4-CHLORO-3-NITROBENZOTRIFLUORIDE (8 total), please visit the HSDB record page.
DOT Hazard Classification
2-Chloro-5-trifluoromethylnitrobenzene
Marine pollutant
3-Nitro-4-chlorobenzotrifluoride
Marine pollutant
3-Nitro-4-chlorobenzotrifluoride
UN2307
Safety & protection
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
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.
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Immediate precautionary measure
Toxicology
RAIS Toxicity Values
0.0001
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
3-nitro-4-Chlorobenzotrifluoride
PDF Document
Inadequate information to assess carcinogenic potential
2012
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XS9140000
- ridadr
- UN 2307
- hs_code
- 29049085
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H302-H410
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P301+P312+P330
- Hazardous Substances Data
- 121-17-5(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used as a chemical intermediate for herbicides; Not commercially produced in the US; [HSDB]
CHEM INT FOR HERBICIDES, EG, FLUORODIFEN
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1978) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1979) NOT PRODUCED COMMERCIALLY IN US
Applications
Uses4-Chloro-3-nitrobenzotrifluoride is used as a chemical intermediate for herbicides.
Uses4-Chloro-3-nitrobenzotrifluoride is a chemical reagent used in chemical synthesis such as trifluoromethoxylated aniline derivatives.
General Description4-Chloro-3-nitrobenzotrifluoride is a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers41 total
Related reactions
Compound notes
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