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(5-Methyl-1-benzothiophen-3-YL)acetonitrile , CAS No.23799-59-9
AVAILABLE TO ORDER
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 | CC1=CC2=C(C=C1)SC=C2CC#N |
|---|---|
| IUPAC Name | 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile |
| InChIKey | RRLULFXAPBEUDL-UHFFFAOYSA-N |
| INCHI | 1S/C11H9NS/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7H,4H2,1H3 |
| Molecular Weight | 187.26 |
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 Benzothiophenes
- Subclass 1-benzothiophenes
- Class Benzothiophenes
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiophenes |
| Subclass | 1-benzothiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzothiophenes |
| Alternative Parents | Benzenoids Thiophenes Heteroaromatic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzothiophene - Benzenoid - Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system. |
| 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 | 187.260 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 187.046 Da |
| Monoisotopic Mass | 187.046 Da |
| Topological Polar Surface Area | 52.000 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 229.000 |
| 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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