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2-(3-nitrophenyl)-2-oxoethyl thiocyanate - ≥95% , CAS No.6097-22-9
AVAILABLE TO ORDER
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(=CC(=C1)[N+](=O)[O-])C(=O)CSC#N |
|---|---|
| IUPAC Name | [2-(3-nitrophenyl)-2-oxoethyl] thiocyanate |
| InChIKey | ABKJWLHODKUEJA-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CSC#N |
| PubChem CID | 5031676 |
| Molecular Weight | 222.22 |
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
| Melt Point(°C) | 124-126° |
|---|---|
| Molecular Weight | 222.220 g/mol |
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 222.01 Da |
| Monoisotopic Mass | 222.01 Da |
| Topological Polar Surface Area | 112.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 304.000 |
| 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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