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5-(Trifluoromethyl)-2-benzofuran-1(3H)-one - ≥97% , CAS No.64372-57-2
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal 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
Specifications & Purity
≥97%
Storage
Room temperature
Shipped In
Normal
Purity
≥97%
Names and Identifiers
| Canonical Smiles | C1C2=C(C=CC(=C2)C(F)(F)F)C(=O)O1 |
|---|---|
| IUPAC Name | 5-(trifluoromethyl)-3H-2-benzofuran-1-one |
| InChIKey | LUJFGQYYROYBCI-UHFFFAOYSA-N |
| INCHI | 1S/C9H5F3O2/c10-9(11,12)6-1-2-7-5(3-6)4-14-8(7)13/h1-3H,4H2 |
| Molecular Weight | 202.13 |
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 Organoheterocyclic compounds
- Class Isocoumarans
- Subclass Isobenzofuranones
- Class Isocoumarans
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| 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
| Molecular Weight | 202.130 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Exact Mass | 202.024 Da |
| Monoisotopic Mass | 202.024 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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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