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1-(2-Methyl-1,3-benzoxazol-7-yl)-1-ethanone - ≥95% , CAS No.952182-98-8
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 | CC1=NC2=CC=CC(=C2O1)C(=O)C |
|---|---|
| IUPAC Name | 1-(2-methyl-1,3-benzoxazol-7-yl)ethanone |
| InChIKey | QHKORIZTRRKXFC-UHFFFAOYSA-N |
| INCHI | 1S/C10H9NO2/c1-6(12)8-4-3-5-9-10(8)13-7(2)11-9/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=NC2=CC=CC(=C2O1)C(=O)C |
| PubChem CID | 24213755 |
| Molecular Weight | 175.19 |
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 Benzoxazoles
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazoles |
| Alternative Parents | Acetophenones Aryl alkyl ketones Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Acetophenone - Benzoxazole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ketone - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
| 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 | 175.180 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 175.063 Da |
| Monoisotopic Mass | 175.063 Da |
| Topological Polar Surface Area | 43.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 217.000 |
| 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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