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(2E)-3-(1,3-Benzodioxol-5-YL)acryloyl chloride - ≥95% , CAS No.26930-49-4
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GRADE & PURITY ≥95%
Storage
Room temperature
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Why this grade
≥95% 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
Specifications & Purity
≥95%
Storage
Room temperature
Purity
≥95%
Names and Identifiers
| Canonical Smiles | C1OC2=C(O1)C=C(C=C2)C=CC(=O)Cl |
|---|---|
| IUPAC Name | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl chloride |
| InChIKey | WBJQTHIVYWAEDD-DUXPYHPUSA-N |
| INCHI | 1S/C10H7ClO3/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-2+ |
| Isomeric SMILES | C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)Cl |
| PubChem CID | 12275198 |
| Molecular Weight | 210.62 |
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 Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acids and derivatives |
| Alternative Parents | Benzodioxoles Styrenes Oxacyclic compounds Acyl chlorides Acetals Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cinnamic acid or derivatives - Benzodioxole - Styrene - Benzenoid - Acetal - Acyl chloride - Acyl halide - Oxacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Carbonyl group - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic 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 | 210.610 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 210.008 Da |
| Monoisotopic Mass | 210.008 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 252.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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