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2-((1-(4-Iodophenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid , CAS No.514182-09-3
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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 | C1C(C(=O)N(C1=O)C2=CC=C(C=C2)I)SC3=CC=CC=C3C(=O)O |
|---|---|
| IUPAC Name | 2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid |
| InChIKey | AXCSSGFAMMVEMR-UHFFFAOYSA-N |
| INCHI | 1S/C17H12INO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23) |
| Molecular Weight | 453.300 |
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
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 | 453.300 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 452.953 Da |
| Monoisotopic Mass | 452.953 Da |
| Topological Polar Surface Area | 100.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 521.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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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