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· · COA & SDS available for every product · Same-day shipping on in-stock items 4-(Trifluoromethylthio)benzoic acid - ≥97%(GC) , CAS No.330-17-6
Synonyms
4-((Trifluoromethyl)thio)benzoicacid | 4-[(trifluoromethyl)sulfanyl]benzoic acid | Benzoic acid, 4-[(trifluoromethyl)thio]- | Methyl 4-trifluomethylthio benzoate | 4-(Trifluoromethylthio)benzoic acid | 4-(trifluoromethyl-thio)benzoic acid | MFCD00040906 |
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Why this grade ≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
4-((Trifluoromethyl)thio)benzoicacid | 4-[(trifluoromethyl)sulfanyl]benzoic acid | Benzoic acid, 4-[(trifluoromethyl)thio]- | Methyl 4-trifluomethylthio benzoate | 4-(Trifluoromethylthio)benzoic acid | 4-(trifluoromethyl-thio)benzoic acid | MFCD00040906 |
Specifications & Purity
≥97%(GC)
Names and Identifiers Pubchem Sid 504761988 Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504761988 Canonical Smiles C1=CC(=CC=C1C(=O)O)SC(F)(F)F IUPAC Name 4-(trifluoromethylsulfanyl)benzoic acid InChIKey UMOGQQWVQUQTQA-UHFFFAOYSA-N INCHI 1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13) Isomeric SMILES C1=CC(=CC=C1C(=O)O)SC(F)(F)F WGK Germany 3 PubChem CID 2777858 Molecular Weight 222.18 Beilstein 2693449 Reaxy-Rn 2693449
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Benzoic acids and derivatives Intermediate Tree Nodes Sulfanylbenzoic acids and derivatives - P-sulfanylbenzoic acids and derivatives Direct Parent P-sulfanylbenzoic acids Alternative Parents Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Trihalomethanes Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Molecular Framework Aromatic homomonocyclic compounds Substituents P-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organosulfur compound - Halomethane - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility Soluble in Chloroform and Dichloromethane；Soluble in methanol Melt Point(°C) 159.0-163.0°C Molecular Weight 222.190 g/mol XLogP3 3.900 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 2 Exact Mass 221.996 Da Monoisotopic Mass 221.996 Da Topological Polar Surface Area 62.600 Ų Heavy Atom Count 14 Formal Charge 0 Complexity 209.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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