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Ethyl 5-iodo-2-(trifluoromethoxy)benzoate - ≥95% , CAS No.1131587-27-3
AVAILABLE TO ORDER
GRADE & PURITY ≥95%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥95% 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
≥95%
Storage
Room temperature
Shipped In
Normal
Purity
≥95%
Names and Identifiers
| Canonical Smiles | CCOC(=O)C1=C(C=CC(=C1)I)OC(F)(F)F |
|---|---|
| IUPAC Name | ethyl 5-iodo-2-(trifluoromethoxy)benzoate |
| InChIKey | UANXKXHFEQZUJP-UHFFFAOYSA-N |
| INCHI | 1S/C10H8F3IO3/c1-2-16-9(15)7-5-6(14)3-4-8(7)17-10(11,12)13/h3-5H,2H2,1H3 |
| Molecular Weight | 360.07 |
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 Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 3-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Iodobenzenes Aryl iodides Trihalomethanes Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxylic acid ester - Trihalomethane - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoiodide - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Halomethane - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| 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 | 360.070 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 359.947 Da |
| Monoisotopic Mass | 359.947 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 270.000 |
| 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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