Description

1-Chloro-2-(trifluoromethyl)benzene (CAS No. 88-16-4), also known as 2-Chlorobenzotrifluoride or o-Chlorobenzotrifluoride, is a high-purity aromatic compound with the molecular formula C₇H₄ClF₃. This colorless to pale yellow liquid is widely used in organic synthesis, pharmaceuticals, and agrochemical research due to its trifluoromethyl and chloro functional groups, which enhance reactivity and stability. With a boiling point of approximately 152°C and a density of 1.37 g/cm³, it is soluble in common organic solvents like ethanol, ether, and acetone. Ideal for nucleophilic substitution reactions, cross-coupling, and as a building block for fluorinated compounds, this reagent is rigorously tested for quality (≥98% purity) and packaged under inert conditions to ensure longevity. Suitable for laboratory and industrial-scale applications.

Properties

• CAS Number: 88-16-4
• Complexity: 132
• IUPAC Name: 1-chloro-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChI Key: DGRVQOKCSKDWIH-UHFFFAOYSA-N
• Exact Mass: 179.9953623
• Molecular Formula: C7H4ClF3
• Molecular Weight: 180.55
• SMILES: C1=CC=C(C(=C1)C(F)(F)F)Cl
• Monoisotopic Mass: 179.9953623
• Synonyms: 2-Chlorobenzotrifluoride, 88-16-4, 1-Chloro-2-(trifluoromethyl)benzene, o-Chlorobenzotrifluoride, Chlorobenzotrifluoride, 2-Chloro(trifluoromethyl)benzene, o-(Trifluoromethyl)chlorobenzene, Benzene, 1-chloro-2-(trifluoromethyl)-, 2-Chloro-alpha,alpha,alpha-trifluorotoluene, o-(Trifluoromethyl)phenyl chloride, 52181-51-8, Benzene, chloro(trifluoromethyl)-, Chlorotrifluorotoluene, o-Chloro-alpha,alpha,alpha-trifluorotoluene, (Trifluoromethyl)chlorobenzene, CHLORO(TRIFLUOROMETHYL)BENZENE, NSC 10307, CCRIS 2809, 2-(TRIFLUOROMETHYL)CHLOROBENZENE, EINECS 201-805-1, 0V2SO8M97N, DTXSID9024774, NSC-10307, DTXCID504774, 2-trifluoromethylphenyl chloride, Toluene, o-chloro-alpha,alpha,alpha-trifluoro-, CHLOROBENZOTRIFLUORIDE, O-, THIOPHEN-2-YL METHYL KETONE, 2-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene, o-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene, 1-chloro-2-(trifluoromethyl)-benzene, Toluene, o-chloro-.alpha.,.alpha.,.alpha.-trifluoro-, O-TRIFLUOROMETHYLPHENYL CHLORIDE, DTXSID701064337, Toluene, o-chloro-alpha,alpha,alpha-trifluoro-(8CI), 201-805-1, inchi=1/c7h4clf3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4, 2-Chloro-benzotrifluoride, MFCD00000561, 2-chloro-1-(trifluoromethyl)benzene, o-chlorbenzotrifluorid, ortho-chlorobenzotrifluoride, UNII-0V2SO8M97N, 2-chlorotrifluoromethylbenzene, SCHEMBL103466, SCHEMBL117692, SCHEMBL145184, SCHEMBL160262, SCHEMBL225527, 2-trifluoromethyl-chlorobenzene, .ALPHA.-ACETYLTHIOPHENE, 2-Chlorobenzotrifluoride, 99%, SCHEMBL5966718, CHEMBL1301432, SCHEMBL11882799, NSC10307, 1-(trifluoromethyl)-2-chlorobenzene, Tox21_200751, SBB089720, AKOS000120010, CAS-88-16-4, NCGC00091794-01, NCGC00091794-02, NCGC00258305-01, AC-10784, PS-11777, o-Chloro-.alpha.,.alpha.-trifluorotoluene, DB-301339, NS00001799, ST50406832, EN300-20289, E78996, Q27237282, 2-Chloro-alpha,alpha,alpha-trifluorotoluene; 1-Chloro-2-(trifluoromethyl)benzene; 2-Chloro(trifluoromethyl)benzene

Application

1-Chloro-2-(trifluoromethyl)benzene is a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its trifluoromethyl group is particularly valuable in drug discovery for enhancing metabolic stability and lipophilicity. The compound is also used in the production of dyes, liquid crystals, and advanced materials. Researchers leverage its reactivity in palladium-catalyzed cross-coupling reactions to construct complex aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (76.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (88%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (87.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (90.8%)
• Acute Tox. 4 (76.8%)
• Skin Irrit. 2 (88%)
• Eye Irrit. 2 (88%)
• STOT SE 3 (87.7%)

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