Description

2-Bromo-1-chloro-4-(trifluoromethyl)benzene (CAS No. 454-78-4) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrClF₃. This versatile intermediate is widely used in pharmaceutical, agrochemical, and material science research due to its reactive bromo and chloro substituents, as well as its electron-withdrawing trifluoromethyl group. The compound is supplied as a clear to pale-yellow liquid with a purity of ≥98% (GC), ensuring consistent performance in synthetic applications. Its well-defined structure makes it ideal for Suzuki couplings, nucleophilic substitutions, and other cross-coupling reactions. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability.

Properties

• CAS Number: 454-78-4
• Complexity: 159
• IUPAC Name: 2-bromo-1-chloro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
• InChI Key: APSISOSWYXCEQX-UHFFFAOYSA-N
• Exact Mass: 257.90587
• Molecular Formula: C7H3BrClF3
• Molecular Weight: 259.45
• SMILES: C1=CC(=C(C=C1C(F)(F)F)Br)Cl
• Monoisotopic Mass: 257.90587
• Synonyms: 2-Bromo-1-chloro-4-(trifluoromethyl)benzene, EINECS 207-226-0, APSISOSWYXCEQX-UHFFFAOYSA-, DTXSID80196495, NSC 59728, DTXCID90118986, 207-226-0, inchi=1/c7h3brclf3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3h, 3-Bromo-4-chlorobenzotrifluoride, 454-78-4, Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)-, 3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotoluene, NSC-59728, 3-Bromo-4-chlorobenzotrifluoride, 97%, 1-bromo-2-chloro-5-trifluoromethylbenzene, NSC59728, MFCD00018093, ZP4MJL6EKM, SCHEMBL549677, 3-bromo-4-chloro-benzotrifluoride, SBB102206, AKOS015889466, CS-W012519, DS-12555, 2-bromo-1-chloro-4-trifluoromethyl-benzene, 3-Bromo-4-chloro-1-(trifluoromethyl)benzene, NS00043545, ST50406127, 2-bromo-1-chloro-4-(trifluoromethyl)-benzene, EN300-266447, Toluene, 3-bromo-4-chloro-alpha,alpha,alpha-trifluoro-

Application

2-Bromo-1-chloro-4-(trifluoromethyl)benzene serves as a key building block in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. Researchers utilize this compound to introduce trifluoromethylphenyl motifs into target molecules, enhancing their metabolic stability and lipophilicity. It’s particularly valuable in developing crop protection agents and electronic materials where halogenated aromatics are required. The simultaneous presence of bromo and chloro substituents allows for selective functionalization in multi-step syntheses.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.7%): 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 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.7%)

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