Description

4-Bromo-3-nitrobenzotrifluoride (CAS No. 349-03-1) is a high-purity aromatic compound with the molecular formula C₇H₃BrF₃NO₂ and IUPAC name 1-bromo-2-nitro-4-(trifluoromethyl)benzene. This halogenated nitrobenzene derivative features a bromo substituent at the 4-position and a nitro group at the 3-position relative to the electron-withdrawing trifluoromethyl group, making it a valuable intermediate in synthetic organic chemistry. The compound is supplied as a crystalline solid with >98% purity (HPLC) and is rigorously tested for consistency in reactivity. Ideal for use in cross-coupling reactions, nucleophilic substitutions, and as a building block for pharmaceuticals, agrochemicals, and advanced materials. Packaged under inert gas to ensure stability, with detailed technical data (MSDS, NMR, HPLC) available upon request.

Properties

• CAS Number: 349-03-1
• Complexity: 228
• IUPAC Name: 1-bromo-2-nitro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
• InChI Key: PESPBNYBZVIGRO-UHFFFAOYSA-N
• Exact Mass: 268.92993
• Molecular Formula: C7H3BrF3NO2
• Molecular Weight: 270.00
• SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Br
• Topological: 45.8
• Monoisotopic Mass: 268.92993
• Synonyms: 4-Bromo-3-nitrobenzotrifluoride, 349-03-1, DTXSID60334434, DTXCID70285524, 670-406-6, 1-Bromo-2-nitro-4-(trifluoromethyl)benzene, 3-Nitro-4-bromobenzotrifluoride, MFCD00014685, Benzene, 1-bromo-2-nitro-4-(trifluoromethyl)-, 1-Bromo-2-nitro-4-trifluoromethyl-benzene, Toluene, 4-bromo-3-nitro-alpha,alpha,alpha-trifluoro-, 3-nitro-4-bromotrifluorotoluol, SCHEMBL227607, 4-bromo-3-nitro-benzotrifluoride, SBB009903, AKOS005254631, 4-Bromo-3-nitrobenzotrifluoride, 97%, 1-bromo-2-nitro-4-trifluoromethylbenzene, PS-10520, ST060474, SY016403, DB-027380, A6130, B3074, CS-0031434, 1-bromo-2-nitro-4-(trifluoromethyl) benzene, EN300-117149

Application

4-Bromo-3-nitrobenzotrifluoride serves as a versatile intermediate in the synthesis of trifluoromethyl-substituted aromatic compounds, particularly in pharmaceutical research for developing kinase inhibitors and antimicrobial agents. Its electron-deficient aromatic ring facilitates Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to construct complex heterocycles. The compound is also employed in agrochemical production for creating herbicides with enhanced bioavailability due to the lipophilic trifluoromethyl group.

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 (37.5%): 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 (37.5%)

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