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Ethyl 4-(2-chloropyrimidin-4-yl)benzoate - ≥97%, high purity , CAS No.499195-60-7

COA

Grade & Purity:

≥97%

Cas Number: 499195-60-7
Molecular Weight: 262.69
PubChem CID: 11065261

In stock

Item Number

E725495

Grouped product items
SKU	Size	Availability	Price
E725495-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$35.90
E725495-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$58.90
E725495-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$175.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrimidines
Alternative Parents	Benzoic acid esters Benzoyl derivatives 2-halopyrimidines Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4-phenylpyrimidine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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	ethyl 4-(2-chloropyrimidin-4-yl)benzoate
INCHI	InChI=1S/C13H11ClN2O2/c1-2-18-12(17)10-5-3-9(4-6-10)11-7-8-15-13(14)16-11/h3-8H,2H2,1H3
InChIKey	PTSZMMLYAGLVQJ-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=CC=C(C=C1)C2=NC(=NC=C2)Cl
Isomeric SMILES	CCOC(=O)C1=CC=C(C=C1)C2=NC(=NC=C2)Cl
PubChem CID	11065261
Molecular Weight	262.69

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	262.690 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	262.051 Da
Monoisotopic Mass	262.051 Da
Topological Polar Surface Area	52.100 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	280.000
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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