Basic information
- CAS
5216-25-1- Standard SMILES
Clc1ccc(C(Cl)(Cl)Cl)cc1- InChIKey
LVZPKYYPPLUECL-UHFFFAOYSA-N- Molecular formula
- C7H4Cl4
- Average molar mass
- 229.9 g/mol
- Monoisotopic mass
- 227.90671085
Overview
p-a,a,a-Tetrachlorotoluene can cause cancer according to The Environmental Protection Agency (EPA).
Names & identifiers
- Preferred name
- 4-Chlorobenzotrichloride
- IUPAC
- 1-chloro-4-(trichloromethyl)benzene
- English name
- 4-Chlorobenzotrichloride
- Molecular formula
- C7H4Cl4
- Molecular weight
- 229.92
Names & synonyms
4-CHLOROBENZOTRICHLORIDE5216-25-11-Chloro-4-(trichloromethyl)benzeneBenzene, 1-chloro-4-(trichloromethyl)-p-ChlorophenyltrichloromethaneDTXSID2027593alpha,alpha,alpha-Trichloro-4-chlorotoluene1UP9GJU33Sp,alpha,alpha,alpha-TetrachlorotolueneToluene, p,alpha,alpha,alpha-tetrachloro-DTXCID607593AAATCT
Show more names
α,α,α,4-tetrachlorotoluenePCTCorobenzotrichLTetrachlorotoluene4-Chlorobenzotrichlo4-Chlorbenzotrichloridp-Chlorbenzotrichlorid4-chlorobenzotrichloridClotrimazole Impurity 5
4,alpha,alpha,alpha-TetrachlorotolueneRefChem:98556P-CHLORO-ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE226-009-1p-Chlorobenzotrichloridealpha,alpha,alpha,4-Tetrachlorotoluenep-TrichloromethylchlorobenzeneFluoxetine Impurity 12
Database identifiers
- CAS
5216-25-1- PubChem CID
- 21277
- DTXSID
DTXSID2027593- ChEMBL
CHEMBL2137820- UNII
- 1UP9GJU33S
- EC Number
- 226-009-1
- Nikkaji
- J38.180B
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesDensity
Boiling Point473 °F at 760 mmHg (NTP, 1992)
Vapor Pressure0.03 [mmHg]
Physical Description
Alpha, alpha, alpha, para-tetrachlorotoluene is a clear colorless liquid.
Colorless to yellow liquid; [MSDSonline]
Physicochemical properties
- Melting point
- 5.8 °C · 5.8 °C
- Boiling point
- 245 °C · 245 °C(lit.)
- Density
- 1.495 g/mL · 1.495 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.572(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- Chloroform (Sparingly), DMSO (Sparingly)
- form
- clear liquid
- color
- Colorless to Light yellow
- Water Solubility
- decomposes
- Sensitive
- Moisture Sensitive
- BRN
- 1866549 · 1866549
- Henry's Law Constant
- 5.1 · 5.1×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- CAS DataBase Reference
- 5216 · 5216-25-1(CAS DataBase Reference)
- EWG's Food Scores
- 4 · 4-6
- FDA UNII
- 1 UP9GJU33S · 1UP9GJU33S
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-4-(trichloromethyl)-(5216-25-1)
- EPA Substance Registry System
- 4 · 4-Chlorobenzotrichloride (5216-25-1)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312-H315-H319-H372-H412-H302-H312-H335-H350-H361
- Precautionary statements
- 260 · P260-P264-P270-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P305+P351+P338+P337+P313-P314-P501-P201-P304+P340-P405-P501a
- Hazard Codes
- T
- Risk Statements
- 45 · 45-21/22-37/38-48/23-62
- Safety Statements
- 53 · 53-45
- RIDADR
- 1760 · UN 1760 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 8580000 · XT8580000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29039990 · 29039990
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 820 mg/kg EPASR* 8EHQ-0281-0360
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Danger
H302+H312 (44.7%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Benzene, 1-chloro-4-(trichloromethyl)-
Hazard Traits - Carcinogenicity
Status: Active Update: 26-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/2193
Other Safety InformationIMAP assessments - Benzene, 1-chloro-4-(trichloromethyl)-: Human health tier II assessment
DOT LabelCorrosive
Fire HazardsFlash point data for this compound are not available, however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: Corrosive; Lachrymator. (NTP, 1992)
Hazards Summary
Lachrymator; [CAMEO] A skin and respiratory tract irritant; [ESIS] An irritant; Harmful if skin contact or ingested; May cause chemical pneumonitis after inhalation of high concentrations; May cause cancer based on animal evidence; [MSDSonline]
Reactive GroupHalogenated Organic Compounds
Reactivity Profile
Simple aromatic halogenated organic compounds, such as ALPHA, ALPHA, ALPHA, PARA-TETRACHLOROTOLUENE, are very unreactive. Halogenated organics generally become less reactive as more of their hydrogen atoms are replaced with halogen atoms. Materials in this group may be incompatible with strong oxidizing and reducing agents. Also, they may be incompatible with many amines, nitrides, azo/diazo compounds, alkali metals, and epoxides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
Acute toxicity (Oral) - Category 4
Carc. 1B
Safety & protection
Fire FightingTo extinguish a fire involving this chemical you may use a dry chemical, carbon dioxide, foam or halon extinguisher; a water spray may also be used. (NTP, 1992)
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.
Toxicology
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Toxicity DataLC50 (rat) = 125 mg/m3
RAIS Toxicity Values
5e-05
SCREEN Current
6e-05
SCREEN Current
0.0006
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
p-α,α,α-Tetrachlorotoluene
6 x 10^-5 mg/kg-day
6 x 10^-4 mg/kg-day
5 x 10^-5 mg/m^3
PDF Document
Likely to be carcinogenic to humans
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
4.30e-02
2.00e-01
1.70e-03
5.00e+00
5.7e-06
1.60e+01
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
4.30e+00
2.00e+01
1.70e-01
5.00e+00
1.60e+01
6e-05
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XT8580000
- ridadr
- UN 1760 8/PG 2
- hs_code
- 29039990
- Toxicity
- LD50 orl-rat: 820 mg/kg EPASR* 8EHQ-0281-0360
- risk_code
- 45-21/22-37/38-48/23-62
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T
- safety_code
- 53-45
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H302+H312-H315-H319-H372-H412-H302-H312-H335-H350-H361
- REACH Registrations
- Active
- Precautionary statements
- P260-P264-P270-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P305+P351+P338+P337+P313-P314-P501-P201-P304+P340-P405-P501a
Chemistry & industry
Uses & manufacturing
UsesIntermediate for pharmaceuticals, dyes, and other organic chemicals; [Hawley]
General Manufacturing InformationBenzene, 1-chloro-4-(trichloromethyl)-: ACTIVE
Applications
Descriptionp-Chlorobenzotrichloride, an organochloride,is a flammable, water-white liquid. Molecularweight=229.92; Specific gravity (H2O:1)=1.49; Boilingpoint=254℃; Melting/Freezing point=5-6℃; Flashpoint=.110℃; Autoignition temperature=500-505℃.Hazard Identification (based on NFPA 704 M RatingSystem): Health 3, Flammability 1, Reactivity 0.Decomposes in water.
UsesSame as o-chlorobenzotrichloride.
Uses4-Chlorobenzotrichloride is a useful reactant in organic synthesis.
General DescriptionClear colorless liquid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
9 records
Compound notes
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