≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC2=C(C=C1OC(F)(F)F)C=C(S2)C(=O)O |
|---|---|
| IUPAC Name | 5-(trifluoromethoxy)-1-benzothiophene-2-carboxylic acid |
| InChIKey | XKONKDCQIVYHGO-UHFFFAOYSA-N |
| INCHI | 1S/C10H5F3O3S/c11-10(12,13)16-6-1-2-7-5(3-6)4-8(17-7)9(14)15/h1-4H,(H,14,15) |
| Isomeric SMILES | C1=CC2=C(C=C1OC(F)(F)F)C=C(S2)C(=O)O |
| Alternate CAS | 885279-13-0 |
| PubChem CID | 57355263 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiophenes |
| Subclass | 1-benzothiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzothiophenes |
| Alternative Parents | Thiophene carboxylic acids Phenol ethers 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Trihalomethanes Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzothiophene - Phenol ether - Thiophene carboxylic acid - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Thiophene - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system. |
| External Descriptors | Not available |
| Molecular Weight | 262.210 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 261.991 Da |
| Monoisotopic Mass | 261.991 Da |
| Topological Polar Surface Area | 74.800 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 308.000 |
| 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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