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

CAS: 1416351-95-5 Cat. No.: C190863 Fórmula: C₇H₇ClN₂O Peso molecular: 170.6

GRADE & PURITY ≥95%

Synonyms

SB57550 | 1416351-95-5 | MFCD22421585 | DS-2016 | 1-(2-Chloro-5-methylpyrimidin-4-yl)ethan-1-one | AKOS015999404 | Ethanone, 1-(2-chloro-5-methyl-4-pyrimidinyl)- | DTXSID70735271 | 1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB57550 | 1416351-95-5 | MFCD22421585 | DS-2016 | 1-(2-Chloro-5-methylpyrimidin-4-yl)ethan-1-one | AKOS015999404 | Ethanone, 1-(2-chloro-5-methyl-4-pyrimidinyl)- | DTXSID70735271 | 1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC1=CN=C(N=C1C(=O)C)Cl

IUPAC Name

1-(2-chloro-5-methylpyrimidin-4-yl)ethanone

InChIKey

NXAHJYYUFCTRQN-UHFFFAOYSA-N

INCHI

1S/C7H7ClN2O/c1-4-3-9-7(8)10-6(4)5(2)11/h3H,1-2H3

SMILES isoméricas

CC1=CN=C(N=C1C(=O)C)Cl

Peso molecular

170.6

Reaxy-Rn

58512493

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58512493&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Data sources

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

Propriedades químicas e físicas

• Peso molecular: 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 Ų
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1416351-95-5, the molecular formula is C7H7ClN2O, and the molecular weight is 170.6 g/mol. InChIKey NXAHJYYUFCTRQN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.