Description

4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene (CAS No. 445-01-2) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrClF₃. This specialty chemical, also known as 4-bromo-1-chloro-2-(trifluoromethyl)benzene, is a valuable intermediate in organic synthesis and pharmaceutical research. Its unique structure, featuring bromo, chloro, and trifluoromethyl substituents on a benzene ring, makes it an essential building block for constructing complex molecules.

Our product is rigorously tested to ensure ≥98% purity (GC) and is supplied in sealed, light-resistant containers to maintain stability. Ideal for nucleophilic substitutions, cross-coupling reactions (e.g., Suzuki, Stille), and as a precursor for agrochemicals or liquid crystal materials. Available in quantities from grams to multi-kilogram scale with customizable packaging options.

Key Features:

• IUPAC Name: 4-Bromo-1-chloro-2-(trifluoromethyl)benzene
• Synonyms: 5-Bromo-2-chlorobenzotrifluoride, DTXSID20196196
• Molecular Weight: 259.45 g/mol
• Boiling Point: ~210-215°C
• Density: ~1.7 g/cm³

Properties

• CAS Number: 445-01-2
• Complexity: 159
• IUPAC Name: 4-bromo-1-chloro-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChI Key: XGOCKBMEZPNDPJ-UHFFFAOYSA-N
• Exact Mass: 257.90587
• Molecular Formula: C7H3BrClF3
• Molecular Weight: 259.45
• SMILES: C1=CC(=C(C=C1Br)C(F)(F)F)Cl
• Monoisotopic Mass: 257.90587
• Synonyms: 5-Bromo-2-chlorobenzotrifluoride, 445-01-2, EINECS 207-149-2, 4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene, DTXSID20196196, DTXCID30118687, 207-149-2, 4-Bromo-1-chloro-2-(trifluoromethyl)benzene, Benzene, 4-bromo-1-chloro-2-(trifluoromethyl)-, MFCD00000601, 5-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene, 4-bromo-1-chloro-2-trifluoromethylbenzene, RK6Y7PY8S9, SCHEMBL264729, XGOCKBMEZPNDPJ-UHFFFAOYSA-, 5-bromo-2-chloro-benzotrifluoride, AC7841, SBB102209, AKOS005258117, CS-W009455, 5-Bromo-2-chlorobenzotrifluoride, 97%, 5-Bromo-2-chloro-a,a,a-trifluorotoluene, AC-26143, PS-11682, SY018004, 3-trifluoromethyl-4-chloro-1-bromobenzene, bromo-4-chloro-3-(trifluoromethyl)benzene, 4-bromo-1-chloro-2-trifluoromethyl-benzene, 5-bromo-2-chloro-1-trifluoromethyl-benzene, C1846, ST50406591, 4-bromo-1-chloro-2-(trifluoro-methyl)benzene, 4-Bromo-1-chloro-2-(trifluoromethyl)benzene #, EN300-227202, 5-Bromo-2-chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene, Toluene, 5-bromo-2-chloro-.alpha.,.alpha.,.alpha.-trifluoro-, InChI=1/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H, 4-Bromo-1-chloro-2-(trifluoromethyl)benzene, 5-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene

Application

This compound serves as a versatile intermediate in pharmaceutical synthesis, particularly for introducing trifluoromethyl groups into target molecules. Researchers utilize it in palladium-catalyzed cross-coupling reactions to create biaryl structures common in drug discovery. The presence of both bromo and chloro substituents allows for selective functionalization, making it valuable for sequential modification in material science applications. It’s also employed in the development of liquid crystal compounds and agrochemical active ingredients.

Safety and Hazards

GHS Hazard Statements

• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (97.9%)
• Eye Irrit. 2A (97.9%)
• STOT SE 3 (95.7%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.