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1-ISOTHIAZOL-5-YL-ETHANONE - ≥97%, high purity , CAS No.3684-00-2

COA

Grade & Purity:

≥97%

Cas Number: 3684-00-2
Molecular Weight: 127.16
PubChem CID: 25418628

In stock

Item Number

I731545

Grouped product items
SKU	Size	Availability	Price	Qty
I731545-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,061.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Aryl alkyl ketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-(1,2-thiazol-5-yl)ethanone
INCHI	InChI=1S/C5H5NOS/c1-4(7)5-2-3-6-8-5/h2-3H,1H3
InChIKey	MBWMPBZHWMUNDQ-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC=NS1
Isomeric SMILES	CC(=O)C1=CC=NS1
PubChem CID	25418628
Molecular Weight	127.16

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	127.170 g/mol
XLogP3	1.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	127.009 Da
Monoisotopic Mass	127.009 Da
Topological Polar Surface Area	58.200 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	105.000
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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