Description

1-Bromo-3-nitro-5-(trifluoromethyl)benzene (CAS No. 630125-49-4) is a high-purity aromatic compound with the molecular formula C₇H₃BrF₃NO₂. This specialized chemical features a benzene ring substituted with bromo, nitro, and trifluoromethyl groups, making it a valuable intermediate for advanced organic synthesis and pharmaceutical research. Its unique structure enables precise functionalization in cross-coupling reactions, nucleophilic substitutions, and other transformations. Ideal for researchers in medicinal chemistry, agrochemical development, and materials science, this compound is supplied with comprehensive analytical data (including ¹H NMR, ¹³C NMR, and HPLC) to ensure batch-to-batch consistency. Store in a cool, dry place under inert atmosphere to maintain stability.

Properties

• CAS Number: 630125-49-4
• Complexity: 228
• IUPAC Name: 1-bromo-3-nitro-5-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
• InChI Key: YHTVYRKVFAFVLP-UHFFFAOYSA-N
• Exact Mass: 268.92993
• Molecular Formula: C7H3BrF3NO2
• Molecular Weight: 270.00
• SMILES: C1=C(C=C(C=C1[N+](=O)[O-])Br)C(F)(F)F
• Topological: 45.8
• Monoisotopic Mass: 268.92993
• Synonyms: 1-bromo-3-nitro-5-(trifluoromethyl)benzene, 642-502-8, 3-bromo-5-nitrobenzotrifluoride, 630125-49-4, 1-Bromo-3-nitro-5-trifluoromethylbenzene, MFCD03788719, 3-bromo-5-trifluoromethylnitrobenzene, Benzene, 1-bromo-3-nitro-5-(trifluoromethyl)-, 3-Bromo-5-(trifluoromethyl)nitrobenzene, 1-Bromo-3-nitro-5-trifluoromethyl-benzene, 3-bromo-1-nitro-5-(trifluoromethyl)benzene, U6FE5HAA43, SCHEMBL788056, SCHEMBL971971, SCHEMBL6030732, DTXSID50426736, BCP11280, BBL101513, SBB063395, STL555309, AKOS005259227, CS-W003108, GS-6875, PB48658, AC-19352, SY014293, B5333, ST50827763, EN300-1939105, 3-Bromo-5-nitrobenzotrifluoride;1-bromo-3-nitro-5-(trifluoromethyl)benzene

Application

1-Bromo-3-nitro-5-(trifluoromethyl)benzene serves as a key building block in the synthesis of trifluoromethylated pharmaceuticals and agrochemicals. Its electron-deficient aromatic ring facilitates Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to create complex biaryl structures. The compound is particularly useful in developing kinase inhibitors and PET radiotracers due to its balanced lipophilicity and metabolic stability. Researchers also employ it to introduce trifluoromethyl groups into advanced materials for OLEDs and liquid crystals.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (77.8%): 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 (77.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (44.4%): 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 (77.8%)
• Acute Tox. 4 (77.8%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (77.8%)
• STOT SE 3 (44.4%)

If you are interested or have any questions, please contact us at support@atomfair.com

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