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4-ethynyl-1H-imidazole - ≥95% , CAS No.57121-48-9
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
C#CC1=CN=CN1
IUPAC Name
5-ethynyl-1H-imidazole
InChIKey
BJXDBXQZKWQSBV-UHFFFAOYSA-N
INCHI
1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
Isomeric SMILES
C#CC1=CN=CN1
PubChem CID
18428363
Molecular Weight
92.1
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 Organoheterocyclic compounds
- Class Azoles
- Subclass Imidazoles
- Class Azoles
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Imidazoles |
| Alternative Parents | Heteroaromatic compounds Azacyclic compounds Acetylides Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Imidazole - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. |
| 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 | 92.100 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 92.0374 Da |
| Monoisotopic Mass | 92.0374 Da |
| Topological Polar Surface Area | 28.700 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 99.900 |
| 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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