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α,α,α-Trichlorotoluene
CAS: 98-07-7
SKU: S1021
α,α,α-Trichlorotoluene | SKU: S1021
synonyms: Benzotrichloride; (Trichloromethyl)benzene; α,α,α-Trichlorotoluene; Phenylchloroform; Toluene trichloride; BTC
α,α,α-Trichlorotoluene
α,α,α-Trichlorotoluene, commonly called benzotrichloride (BTC, (trichloromethyl)benzene, C6H5CCl3; C7H5Cl3), is toluene with all three methyl hydrogens replaced by chlorine. It has a molecular weight of 195.47 g/mol and is a colourless to pale yellow, pungent liquid that boils at 219–223 °C at atmospheric pressure (90–91 °C at 15 mmHg), melts at about −7 °C and has a density of 1.38 g/mL at 25 °C and a refractive index of n20/D 1.557. It is insoluble in water and soluble in alcohol, ether, benzene and other organic solvents. The assay is 98%. Benzotrichloride is a heavy-industry intermediate. Controlled hydrolysis gives benzoyl chloride and benzoic acid, reaction with hydrogen fluoride gives benzotrifluoride, and it is a precursor in dyes such as malachite green, in hydroxybenzophenone UV stabilisers for plastics, and in pharmaceutical, ion-exchange resin and antimicrobial intermediates. In analytical laboratories it is used as a standard in the determination of chlorinated toluenes in wastewater and textile-industry effluents by closed-loop stripping analysis. Benzotrichloride is corrosive, toxic by inhalation and classified as a Category 1B carcinogen in the EU, and it reacts with moisture to release hydrogen chloride. Sarchem Labs provides α,α,α-trichlorotoluene (SKU S1021) to industrial and research customers who can meet these handling requirements, with a Certificate of Analysis and Safety Data Sheet for each lot.
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Specifications

Boiling Point219–223°C at 760 mmHg; 90–91°C at 15 mmHg (lit.)
Melting Point−7.5 to −7°C (lit.)
Vapor Pressure0.2 mmHg (20°C)
Density1.38 g/mL at 25°C (lit.)
Flash Point109°C (228.2°F), closed cup
Linear FormulaC6H5CCl3
Chemical Name or Material(Trichloromethyl)benzene
Molecular Weight195.47 g/mol
SMILES StringClC(Cl)(Cl)c1ccccc1
Refractive Indexn20/D 1.557 (lit.)
Assay98%
SolubilitySoluble in alcohol, benzene, diethyl ether and organic solvents; insoluble in water
CAS Number98-07-7
EC Number202-634-5
Empirical FormulaC7H5Cl3
NACRESNA.22
PubChem Substance ID24848863
UNSPSC Code12352100
MDL NumberMFCD00000786
InChI1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChI KeyXEMRAKSQROQPBR-UHFFFAOYSA-N
PubChem CID7367
Autoignition Temperature411°F (about 210°C)
Vapor Density6.77 (vs air)
Beilstein/REAXYS Number508152
Quality Level100
FormLiquid (colourless to almost colourless, clear)

Applications

No Application Found
Benzotrifluoride production: halogen exchange with anhydrous hydrogen fluoride gives (trifluoromethyl)benzene and the wider class of trifluoromethylarenes used in agrochemicals and pharmaceuticals.
Dye and pigment intermediates: a starting material for triarylmethane dyes such as malachite green.
Plastics additives: a building block for hydroxybenzophenone UV stabilisers, ion-exchange resins and antimicrobial agents.
Environmental analysis: a standard for the determination of chlorinated toluenes in wastewater-treatment-plant and textile-industry effluents by closed-loop stripping analysis.

Product Description

What is α,α,α-Trichlorotoluene?

α,α,α-Trichlorotoluene is the side-chain trichlorinated derivative of toluene, with the formula C7H5Cl3 (written C6H5CCl3 as a linear formula) and a molecular weight of 195.47 g/mol. The three chlorines on one benzylic carbon make that carbon very electrophilic and the C–Cl bonds labile: moisture hydrolyses the compound first to benzoyl chloride and then to benzoic acid, with release of hydrogen chloride, so the liquid fumes in moist air. It is not the same compound as benzyl chloride, benzal chloride (α,α-dichlorotoluene) or the ring-chlorinated trichlorotoluenes.

Uses of α,α,α-Trichlorotoluene

Industrially, benzotrichloride is made by free-radical chlorination of toluene and used almost entirely as an intermediate. Producers of benzoyl chloride, benzotrifluoride and triarylmethane dyes handle it in closed systems. It has no consumer uses. For research laboratories, it is a reagent for generating benzoyl chloride in situ and for preparing trifluoromethylarenes.

Regulatory and Compliance Considerations

Benzotrichloride is classified in the EU as a Category 1B carcinogen (H350). Occupational exposure to the mixture of α-chlorinated toluenes, including benzotrichloride, and benzoyl chloride has been evaluated by the International Agency for Research on Cancer as probably carcinogenic to humans, and the U.S. National Toxicology Program lists benzotrichloride as reasonably anticipated to be a human carcinogen. Purchasers are responsible for compliance with applicable occupational-exposure, transport, emission and waste regulations.

Buying and Handling Considerations

The grade offered is 98% assay. Ask for the Certificate of Analysis of the lot, and tell us if benzoyl chloride or benzal chloride content matters for your process. Handle only in a closed system, fume hood or glove box, with a face shield, goggles, chemical-resistant gloves and protective clothing, and an ABEK or better respirator where vapour may be present. Store locked up in a tightly closed container in a cool, dry, ventilated place, away from water, alcohols, amines, bases and metals, using glass, PTFE or other corrosion-resistant equipment. Collect all waste as halogenated hazardous waste.

Safety Information

  • Pictograms / Signal Word: GHS06 (skull and crossbones), GHS08 (health hazard), GHS05 (corrosion) | Danger
  • Hazard Statements: H302 (harmful if swallowed), H315 (causes skin irritation), H317 (may cause an allergic skin reaction), H318 (causes serious eye damage), H331 (toxic if inhaled), H335 (may cause respiratory irritation), H350 (may cause cancer)
  • Hazard Classification: Acute Tox. 3 Inhalation, Acute Tox. 4 Oral, Carc. 1B, Eye Dam. 1, Skin Irrit. 2, Skin Sens. 1, STOT SE 3 (target organ: respiratory system)
  • Precautionary Statements: P280, P301 + P312, P302 + P352, P304 + P340 + P311, P305 + P351 + P338, P308 + P313
  • Storage Class: 6.1C – Combustible acute toxic Cat. 3 / toxic compounds or compounds which cause chronic effects | WGK: 3 | Flash Point: 109°C (228.2°F), closed cup
  • PPE: Eyeshields, faceshields, gloves, type ABEK (EN14387) respirator filter

May cause cancer and is toxic if inhaled: obtain special instructions before use, use only in a fume hood or closed system, avoid all exposure, and keep away from water, which releases hydrogen chloride.

Related Products

No related products found.

Downloads

Cert-S1021-SL-4271.pdf

SDS-S1021.pdf

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FAQs: α,α,α-Trichlorotoluene

It is used as an industrial intermediate for benzoyl chloride, benzotrifluoride, triarylmethane dyes, UV stabilisers and related chemicals, and as an analytical standard for chlorinated toluenes in effluents.

Yes. Benzotrichloride, α,α,α-trichlorotoluene and (trichloromethyl)benzene are the same compound, CAS 98-07-7. It is different from benzyl chloride and benzal chloride.

The formula is C7H5Cl3 (linear formula C6H5CCl3), the molecular weight is 195.47 g/mol and the boiling point is 219–223 °C at atmospheric pressure. The density is 1.38 g/mL at 25 °C.

It is classified in the EU as a Category 1B carcinogen (H350). Handle it as a suspected human carcinogen with full containment, and use it only if you can meet the exposure-control requirements.

It hydrolyses to benzoyl chloride and then benzoic acid, releasing hydrogen chloride. Keep it dry and use corrosion-resistant equipment.

Store it locked up in a tightly closed container in a cool, dry, ventilated place, away from water, alcohols, amines, bases and metals.

Yes. A Certificate of Analysis and Safety Data Sheet accompany each lot of SKU S1021, which is supplied to customers who can meet its handling requirements.