Description

4-(Trifluoromethyl)phthalic acid (CAS No. 835-58-5) is a high-purity fluorinated aromatic compound with the molecular formula C₉H₅F₃O₄. This specialty chemical is widely utilized in pharmaceutical, agrochemical, and advanced material research due to its trifluoromethyl group, which enhances reactivity and stability. Its IUPAC name is 4-(trifluoromethyl)phthalic acid, and it is characterized by its white to off-white crystalline powder form. With a molecular weight of 234.13 g/mol, this compound is soluble in organic solvents such as DMSO and methanol, making it ideal for synthetic applications. Each batch undergoes rigorous QC testing (HPLC, NMR) to ensure ≥98% purity, meeting the stringent demands of researchers and industrial scientists.

Properties

• CAS Number: 835-58-5
• Complexity: 300
• IUPAC Name: 4-(trifluoromethyl)phthalic acid
• InChI: InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChI Key: VNLYHYHJIXGBFX-UHFFFAOYSA-N
• Exact Mass: 234.01399312
• Molecular Formula: C9H5F3O4
• Molecular Weight: 234.13
• SMILES: C1=CC(=C(C=C1C(F)(F)F)C(=O)O)C(=O)O
• Topological: 74.6
• Monoisotopic Mass: 234.01399312
• Synonyms: 4-(Trifluoromethyl)phthalic acid, 835-58-5, VNLYHYHJIXGBFX-UHFFFAOYSA-, DTXSID90344723, DTXCID60295798, inchi=1/c9h5f3o4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3h,(h,13,14)(h,15,16), vnlyhyhjixgbfx-uhfffaoysa-n, 4-Trifluoromethylphthalic Acid, MFCD00671572, 4-trifluoromethyl-phthalic acid, 1,2-Benzenedicarboxylic acid, 4-(trifluoromethyl)-, SCHEMBL460066, 4-(Trifluoromethyl)phthalicacid, 4-(trifluoromethyl) phthalic acid, 4-(trifluoromethyl)-phthalic acid, AKOS015852728, DS-18466, SY050384, DB-056722, CS-0099475, T1566, 4-trifluoromethylbenzene-1,2-dicarboxylic acid, O11109

Application

4-(Trifluoromethyl)phthalic acid serves as a key intermediate in the synthesis of fluorinated polymers and liquid crystals, offering enhanced thermal and chemical resistance. It is also employed in pharmaceutical research for developing bioactive molecules, leveraging the trifluoromethyl group’s metabolic stability. Additionally, this compound finds use in agrochemical formulations to improve pesticide efficacy and environmental persistence.

Safety and Hazards

GHS Hazard Statements

• H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 3 (33.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (66.7%)

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