Description

3-(Trifluoromethyl)benzaldehyde (CAS No. 454-89-7) is a high-purity aromatic aldehyde featuring a trifluoromethyl group at the meta position. This compound, with the molecular formula C₈H₅F₃O, is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its electron-withdrawing trifluoromethyl group enhances reactivity, making it valuable for nucleophilic additions, condensations, and as a precursor for heterocyclic compounds. Available in >98% purity (GC), it is supplied in sealed containers under inert gas to ensure stability. Ideal for Grignard reactions, reductive aminations, and as a key intermediate in fluorinated active pharmaceutical ingredients (APIs).

Properties

• CAS Number: 454-89-7
• Complexity: 164
• IUPAC Name: 3-(trifluoromethyl)benzaldehyde
• InChI: InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
• InChI Key: NMTUHPSKJJYGML-UHFFFAOYSA-N
• Exact Mass: 174.02924926
• Molecular Formula: C8H5F3O
• Molecular Weight: 174.12
• SMILES: C1=CC(=CC(=C1)C(F)(F)F)C=O
• Topological: 17.1
• Monoisotopic Mass: 174.02924926
• Synonyms: 3-(Trifluoromethyl)benzaldehyde, 454-89-7, Benzaldehyde, 3-(trifluoromethyl)-, alpha,alpha,alpha-Trifluoro-m-tolualdehyde, m-(trifluoromethyl)benzaldehyde, EINECS 207-228-1, AT7H4H5U3E, DTXSID8022032, m-Tolualdehyde, .alpha.,.alpha.,.alpha.-trifluoro-, 3-(TRIFLUOROMETHYL)PHENYLCARBOXALDEHYDE, DTXCID902032, m-Tolualdehyde, alpha,alpha,alpha-trifluoro-, 3-Trifluoromethylbenzaldehyde, m-Trifluoromethylbenzaldehyde, MFCD00003373, 3-(trifluoromethyl)-benzaldehyde, 3-(trifluoromethyl) benzaldehyde, a,a,a-trifluoro-m-tolualdehyde, alpha,alpha,alpha-Trifluoro-3-tolualdehyde, UNII-AT7H4H5U3E, alpha, alpha, alpha-Trifluoro-m-tolualdehyde, 3-(Trifluoromethyl)phenylcarboxaldehyde; m-(Trifluoromethyl)benzaldehyde; a,a,a-Trifluoro-m-tolualdehyde, m-trifluoromethylbezaldehyde, 3-trifluormethylbenzaldehyde, 3-trifluoromethy-benzaldehyde, SCHEMBL67201, SCHEMBL97979, m-trifluoromethyl benzaldehyde, 3-trifluoromethyl-benzaldehyde, 3-Trifluoromethyl benzaldehyde, meta-trifluoromethylbenzaldehyde, SCHEMBL1515935, CHEMBL4561632, m-(trifluoromethyl) benzaldehyde, SCHEMBL27844712, SCHEMBL27862461, SCHEMBL28049143, 3- (trifluoromethyl)benzaldehyde, ALBB-008922, CS-M1039, SBB049641, STK505660, 3-(trifluoromethyl)benzenecarbaldehyde, 3-(Trifluoromethyl)benzaldehyde, 97%, AKOS000321287, AC-3866, FT29109, PS-8632, HY-76574, PD196067, DB-014206, I+/-,I+/-,I+/–trifluoro-3-tolualdehyde, NS00043470, ST50411791, T1399, EN300-21347, D77401, .alpha. .alpha. .alpha.-Trifluoro-m-tolualdehyde, Q27274112, F2190-0731, Z104495494, alpha,alpha,alpha-Trifluoro-3-tolualdehyde;3-trifluoromethylBenzaldehyde, InChI=1/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5

Application

3-(Trifluoromethyl)benzaldehyde is widely used in medicinal chemistry for the synthesis of trifluoromethyl-substituted bioactive molecules, including kinase inhibitors and antiviral agents. It serves as a key intermediate in the preparation of liquid crystals and advanced materials due to its polar trifluoromethyl group. This compound is also employed in agrochemical research for developing herbicides and pesticides with enhanced metabolic stability.

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 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H400 (82.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statements

• P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (98.1%)
• Aquatic Acute 1 (82.7%)

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