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4-Isothiocyanatooxane - ≥98% , CAS No.1153383-87-9
DISPONIBLE À COMMANDE
GRADE & PURITY ≥98%
Storage
Room temperature
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Why this grade
≥98% 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
Spécifications et pureté
≥98%
Conditions de stockage de stockage
Room temperature
Pureté
≥98%
Noms et identifiants
| Sourires canoniques | C1COCCC1N=C=S |
|---|---|
| IUPAC Name | 4-isothiocyanatooxane |
| InChIKey | VMLNCTOKRLKLEK-UHFFFAOYSA-N |
| INCHI | 1S/C6H9NOS/c9-5-7-6-1-3-8-4-2-6/h6H,1-4H2 |
| Isomères SMILES | C1COCCC1N=C=S |
| PubChem CID | 43610274 |
| Poids moléculaire | 143.2 |
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
- Classe Oxanes
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Classe | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxane - Isothiocyanate - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
| External Descriptors | Not available |
Structure 3D
Modèle de structure chimique interactif
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriétés chimiques et physiques
| Poids moléculaire | 143.210 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 143.04 Da |
| Monoisotopic Mass | 143.04 Da |
| Topological Polar Surface Area | 53.700 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 125.000 |
| 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 |
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