Description

3-Bromo-4,5-diaminobenzotrifluoride (CAS No. 113170-72-2) is a high-purity aromatic compound with the molecular formula C₇H₆BrF₃N₂. This specialized chemical, also known as 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine, features a bromo-substituted benzene ring with adjacent amino groups and a trifluoromethyl moiety, offering unique reactivity for advanced synthetic applications. Its precise structure makes it invaluable for pharmaceutical intermediates, agrochemical research, and materials science. Available in ≥98% purity (HPLC), it is supplied in sealed packaging under inert conditions to ensure stability. Ideal for cross-coupling reactions, heterocycle synthesis, and fluorinated compound development. MSDS and analytical data (NMR, FTIR) available upon request.

Properties

• CAS Number: 113170-72-2
• Complexity: 185
• IUPAC Name: 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• InChI: InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
• InChI Key: OVGAPUVMLZWQQF-UHFFFAOYSA-N
• Exact Mass: 253.96665
• Molecular Formula: C7H6BrF3N2
• Molecular Weight: 255.03
• SMILES: C1=C(C=C(C(=C1N)N)Br)C(F)(F)F
• Topological: 52
• Monoisotopic Mass: 253.96665
• Synonyms: 3-Bromo-4,5-diaminobenzotrifluoride, 625-719-2, 113170-72-2, 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine, 3-Bromo-5-trifluoromethyl-1,2-phenylenediamine, MFCD00042484, C7H6BrF3N2, 4,5-DIAMINO-3-BROMOBENZOTRIFLUORIDE, 1,2-diamino-3-bromo-5-(trifluoromethyl)benzene, SCHEMBL414157, DTXSID50352829, SBB101532, AKOS015890356, CS-W005049, PS-7411, BP-10357, 3-Bromo-4,5-diaminobenzotrifluoride, 97%, DB-041157, ST50307892, 1,2-diamino-3-bromo-5-trifluoromethylbenzene, 3-bromo-5-trifluoromethyl-1,2-benzenediamine, Q27466879, UFV

Application

3-Bromo-4,5-diaminobenzotrifluoride serves as a key building block in medicinal chemistry for synthesizing trifluoromethylated heterocycles. Its reactive amino groups enable diazotization and condensation reactions, while the bromo substituent facilitates Suzuki or Buchwald-Hartwig couplings. Researchers utilize it to develop fluorinated dyes, corrosion inhibitors, and bioactive molecules targeting kinase inhibition. The trifluoromethyl group enhances metabolic stability in drug candidates.

Safety and Hazards

GHS Hazard Statements

• H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (97.8%)
• Acute Tox. 3 (11.1%)
• Skin Irrit. 2 (97.8%)
• Eye Irrit. 2 (97.8%)
• STOT SE 3 (97.8%)

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