![[(6-Phenylpyrimidin-4-yl)thio]acetic acid - ≥95% , CAS No.927998-57-0](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)
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[(6-Phenylpyrimidin-4-yl)thio]acetic acid - ≥95% , CAS No.927998-57-0
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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 | C1=CC=C(C=C1)C2=CC(=NC=N2)SCC(=O)O |
|---|---|
| IUPAC Name | 2-(6-phenylpyrimidin-4-yl)sulfanylacetic acid |
| InChIKey | XBWZIQUVDKYKJX-UHFFFAOYSA-N |
| INCHI | 1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16) |
| Isomeric SMILES | C1=CC=C(C=C1)C2=CC(=NC=N2)SCC(=O)O |
| PubChem CID | 16641784 |
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 | 246.290 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 246.046 Da |
| Monoisotopic Mass | 246.046 Da |
| Topological Polar Surface Area | 88.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| 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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