Description

3,4-Dichlorobenzotrifluoride (CAS No. 328-84-7) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃Cl₂F₃. Also known as 1,2-dichloro-4-(trifluoromethyl)benzene, this specialty chemical is widely utilized in organic synthesis, agrochemical production, and pharmaceutical research. Its unique structure, featuring both chloro and trifluoromethyl functional groups, makes it a versatile intermediate for cross-coupling reactions, nucleophilic substitutions, and fluorinated building blocks. Available in >98% purity (GC), this compound is supplied in rigorously tested batches with detailed Certificates of Analysis (CoA) to ensure consistency for sensitive applications. Proper handling under inert conditions is recommended due to its reactivity.

Properties

• CAS Number: 328-84-7
• Complexity: 157
• IUPAC Name: 1,2-dichloro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
• InChI Key: XILPLWOGHPSJBK-UHFFFAOYSA-N
• Exact Mass: 213.9563900
• Molecular Formula: C7H3Cl2F3
• Molecular Weight: 215.00
• SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)Cl
• Monoisotopic Mass: 213.9563900
• Physical Description: 3,4-dichlorobenzotrifluoride appears as a colorless liquid. Irritating and narcotic in high concentrations. Used as a solvent and for making other chemicals and dyes.
• Color/Form: Clear, colorless liquid
• Odor: Aromatic
• Boiling Point: 173-174 °C
• Melting Point: -13 to -12 °C
• Flash Point: [ChemIDplus] 65 °C
• Solubility: Soluble in petroleum ether and acetonitrile.
• Density: 1.478
• Vapor Pressure: 2.36 [mmHg]
• Refractive Index: Index of refraction = 1.4750
• Synonyms: 3,4-DICHLOROBENZOTRIFLUORIDE, 1,2-Dichloro-4-(trifluoromethyl)benzene, Benzene, 1,2-dichloro-4-(trifluoromethyl)-, HSDB 6126, 3,4-Dichloro-alpha,alpha,alpha-trifluorotoluene, 3,4-Dichlorophenyltrifluoromethane, UNII-7G60XCU4GG, EINECS 206-337-1, 7G60XCU4GG, CCRIS 9435, DTXSID5027142, Toluene, 3,4-dichloro-alpha,alpha,alpha-trifluoro-, DTXCID907142, XILPLWOGHPSJBK-UHFFFAOYSA-, EC 206-337-1, 3,4-DICHLOROBENZOTRIFLUORIDE [HSDB], TOLUENE, 3,4-DICHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, 3,4-DCBTE, 3,4-dichloro-1-(trifluoromethyl)benzene, OXSOL 1000, 3,4Dichlorophenyltrifluoromethane, 1,2Dichloro4(trifluoromethyl)benzene, Benzene, 1,2dichloro4(trifluoromethyl), 1,2-dichloro-4-(trifluoromethyl)-benzene, 3,4Dichloroalpha,alpha,alphatrifluorotoluene, (3,4-DICHLOROPHENYL)TRIFLUOROMETHANE, 3,4-DICHLORO(TRIFLUOROMETHYL)BENZENE, Toluene, 3,4dichloroalpha,alpha,alphatrifluoro, 1-(TRIFLUOROMETHYL)-3,4-DICHLOROBENZENE, 4-(TRIFLUOROMETHYL)-1,2-DICHLOROBENZENE, Toluene, 3,4-dichloro-alpha,alpha,alpha-trifluoro-(6CI,8CI), inchi=1/c7h3cl2f3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3h, xilplwoghpsjbk-uhfffaoysa-n, 328-84-7, MFCD00000555, CAS-328-84-7, 3,4-dichlorotrifluoromethylbenzene, 1,2-dichloro-4-trifluoromethylbenzene, 3.4-Dichlorobenzotrifluoride, SCHEMBL980201, SCHEMBL2333762, CHEMBL3184329, SCHEMBL14661143, SCHEMBL15063687, 3,4-Dichlorobenzotrifluoride, 97%, Tox21_201972, Tox21_303089, SBB095044, 4-Trifluoromethyl-1,2-dichlorobenzene, AKOS000120040, CS-W014913, NCGC00164101-01, NCGC00164101-02, NCGC00257218-01, NCGC00259521-01, 342-84-7, AC-10827, AS-11934, 1,2-Dichloro-4-(trifluoromethyl)benzene #, D1865, NS00003706, ST50307158, EN300-20314, 1,2-DICHLORO-4-(TRIFLUOROMETHYL)- BENZENE, Q27268232, 3,4-DCBTE; 3,4-Dichloro-alpha,alpha,alpha-trifluorotoluene; 3,4-Dichloro-alpha,alpha,alpha-trifluorotoluene; 3,4-DCBTE; 1,2-dichloro-4-(trifluoromethyl)benzene

Application

3,4-Dichlorobenzotrifluoride serves as a key intermediate in the synthesis of advanced agrochemicals, particularly herbicides and pesticides leveraging its trifluoromethyl group for enhanced bioactivity. In pharmaceuticals, it’s employed to construct fluorinated aromatic scaffolds that improve metabolic stability and membrane permeability of drug candidates. The compound also finds use in material science for developing specialty polymers with unique thermal and chemical resistance properties.

Safety and Hazards

GHS Hazard Statements

• H227: Combustible liquid [Warning Flammable liquids]
• H315: Causes skin irritation [Warning Skin corrosion/irritation]
• H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (12.2%)
• Skin Irrit. 2 (27.2%)
• Eye Irrit. 2 (25%)
• STOT SE 3 (24.4%)
• Aquatic Chronic 2 (70.6%)

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