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4-Bromo-2-(trifluoromethoxy)thiophenol , CAS No.175278-15-6
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Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | C1=CC(=C(C=C1Br)OC(F)(F)F)S |
|---|---|
| IUPAC Name | 4-bromo-2-(trifluoromethoxy)benzenethiol |
| InChIKey | WWZNHDMEBZHFTK-UHFFFAOYSA-N |
| INCHI | 1S/C7H4BrF3OS/c8-4-1-2-6(13)5(3-4)12-7(9,10)11/h1-3,13H |
| Isomeric SMILES | C1=CC(=C(C=C1Br)OC(F)(F)F)S |
| PubChem CID | 2736425 |
| Molecular Weight | 273.08 |
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 →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Thiophenols
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Thiophenols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophenols |
| Alternative Parents | Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Trihalomethanes Thiols Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Thiophenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Arylthiol - Organosulfur compound - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Boil Point(°C) | 96-98°/15mm |
|---|---|
| Molecular Weight | 273.070 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 271.912 Da |
| Monoisotopic Mass | 271.912 Da |
| Topological Polar Surface Area | 10.200 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 176.000 |
| 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 |
Solution Calculators
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