Description

2,4-Dichloro-5-methylbenzotrifluoride (CAS No. 115571-61-4) is a high-purity halogenated aromatic compound with the molecular formula C₈H₅Cl₂F₃. This specialty chemical is characterized by its trifluoromethyl and chloro substituents on a methylated benzene ring, offering unique reactivity and stability for advanced synthetic applications. Its IUPAC name, 1,5-dichloro-2-methyl-4-(trifluoromethyl)benzene, reflects its precise structural configuration. This compound is supplied as a clear to pale-yellow liquid (or low-melting solid, depending on storage conditions) with exceptional purity (>98% by GC analysis), making it ideal for pharmaceutical intermediates, agrochemical synthesis, and material science research. Proper handling under inert atmosphere is recommended due to its moisture-sensitive nature. Packaged in amber glass bottles or sealed drums under nitrogen to ensure prolonged shelf stability.

Properties

• CAS Number: 115571-61-4
• Complexity: 181
• IUPAC Name: 1,5-dichloro-2-methyl-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H5Cl2F3/c1-4-2-5(8(11,12)13)7(10)3-6(4)9/h2-3H,1H3
• InChI Key: IEODOJMCKLXBMU-UHFFFAOYSA-N
• Exact Mass: 227.9720400
• Molecular Formula: C8H5Cl2F3
• Molecular Weight: 229.02
• SMILES: CC1=CC(=C(C=C1Cl)Cl)C(F)(F)F
• Monoisotopic Mass: 227.9720400
• Synonyms: 2,4-Dichloro-5-methylbenzotrifluoride, 115571-61-4, DTXSID00371641, DTXCID20322675, 1,5-dichloro-2-methyl-4-(trifluoromethyl)benzene, Benzene, 1,5-dichloro-2-methyl-4-(trifluoromethyl)-, 2,4-dichloro-5-methyl-1-(trifluoromethyl)benzene, MFCD00190113, SCHEMBL9244738, IEODOJMCKLXBMU-UHFFFAOYSA-N, SBB097374, AKOS015889785, AC-6883, DB-041278, CS-0441504, ST50407147

Application

2,4-Dichloro-5-methylbenzotrifluoride serves as a versatile building block in organic synthesis, particularly in the development of fluorinated active pharmaceutical ingredients (APIs) and crop protection agents. Its electron-deficient aromatic ring system enables efficient nucleophilic substitution reactions for creating complex heterocycles. Researchers utilize this compound in Suzuki-Miyaura coupling reactions to construct biaryl scaffolds with enhanced lipophilicity. In material science, it acts as a precursor for liquid crystal monomers and flame-retardant additives.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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