Description

4-Bromo-2-(trifluoromethyl)benzonitrile (CAS No. 191165-13-6) is a high-purity halogenated aromatic compound with the molecular formula C₈H₃BrF₃N. This specialized chemical features a bromo substituent at the 4-position and a trifluoromethyl group at the 2-position of a benzonitrile scaffold, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. With a molecular weight of 250.02 g/mol, it is supplied as a crystalline solid with ≥95% purity (HPLC) and is rigorously tested for consistency. Ideal for cross-coupling reactions, nucleophilic substitutions, and fluorinated building block applications. Packaged under inert gas in amber glass vials to ensure stability.

Properties

• CAS Number: 191165-13-6
• Complexity: 229
• IUPAC Name: 4-bromo-2-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3BrF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChI Key: XZZVLHLYHDELAI-UHFFFAOYSA-N
• Exact Mass: 248.94010
• Molecular Formula: C8H3BrF3N
• Molecular Weight: 250.01
• SMILES: C1=CC(=C(C=C1Br)C(F)(F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 248.94010
• Synonyms: 4-Bromo-2-(trifluoromethyl)benzonitrile, 191165-13-6, DTXSID90624956, DTXCID60575709, 642-806-0, Benzonitrile, 4-bromo-2-(trifluoromethyl)-, 4-BROMO-2-TRIFLUOROMETHYLBENZONITRILE, MFCD06659466, 4-bromo-2-(trifluoromethyl)benzenecarbonitrile, 5-Bromo-2-cyanobenzotrifluoride, SCHEMBL1226983, BCP27158, BBL104143, CL8208, SBB055123, STL557958, AKOS005257260, AB25932, AC-1134, CS-W007955, FB34005, PS-7481, 4-bromo-2-(trifluoromethyl)-benzonitrile, SY008064, DB-006683, B5828, ST50949879, EN300-56064, Z850513798, 3-Bromo-6-cyanobenzotrifluoride;5-Bromo-2-cyanobenzotrifluoride

Application

4-Bromo-2-(trifluoromethyl)benzonitrile serves as a key precursor in Suzuki-Miyaura and Buchwald-Hartwig couplings for drug discovery. Its trifluoromethyl group enhances metabolic stability in bioactive molecules, while the bromo and nitrile functionalities allow further derivatization. Commonly used in the synthesis of herbicides, kinase inhibitors, and PET radioligands. Suitable for heterocycle formation via cyclization reactions.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (60%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (20%): 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]
• H330 (40%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (60%)
• Acute Tox. 4 (20%)
• Acute Tox. 3 (60%)
• Acute Tox. 4 (20%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 2 (40%)
• Acute Tox. 3 (20%)
• Acute Tox. 4 (20%)
• STOT SE 3 (80%)

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.