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1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone - 95%, high purity , CAS No.1416351-95-5

COA

Grade & Purity:

≥95%

Cas Number: 1416351-95-5
Molecular Weight: 170.6
PubChem CID: 66570663

In stock

Item Number

C190863

Grouped product items
SKU	Size	Availability	Price	Qty
C190863-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$20.90
C190863-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$68.90

Basic Description

Synonyms	1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone \| 1416351-95-5 \| 1-(2-Chloro-5-methylpyrimidin-4-yl)ethan-1-one \| Ethanone, 1-(2-chloro-5-methyl-4-pyrimidinyl)- \| DTXSID70735271 \| MFCD22421585 \| AKOS015999404 \| DS-2016 \| SB57550 \| CS-0061357
Specifications & Purity	≥95%
Shipped In	Normal

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	2-halopyrimidines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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-(2-chloro-5-methylpyrimidin-4-yl)ethanone
INCHI	InChI=1S/C7H7ClN2O/c1-4-3-9-7(8)10-6(4)5(2)11/h3H,1-2H3
InChIKey	NXAHJYYUFCTRQN-UHFFFAOYSA-N
Smiles	CC1=CN=C(N=C1C(=O)C)Cl
Isomeric SMILES	CC1=CN=C(N=C1C(=O)C)Cl
Molecular Weight	170.6
Reaxy-Rn	58512493
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58512493&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	170.590 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	170.025 Da
Monoisotopic Mass	170.025 Da
Topological Polar Surface Area	42.900 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163.000
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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