Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate - ≥97% , CAS No.720-01-4

CAS: 720-01-4 Cat. No.: E194752 Molecular Weight: 254.59 EC Number: 672-018-2

GRADE & PURITY ≥97%

Synonyms

AKOS000320373 | J-520983 | ethyl-4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate | SB60596 | SCHEMBL131646 | Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate | ethyl 4-chloro-2-trifluoromethyl-pyrimidine-5-carboxylate | Ethyl 4-chloro-2-tri

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS000320373 | J-520983 | ethyl-4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate | SB60596 | SCHEMBL131646 | Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate | ethyl 4-chloro-2-trifluoromethyl-pyrimidine-5-carboxylate | Ethyl 4-chloro-2-tri

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=C(N=C1Cl)C(F)(F)F
• IUPAC Name: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• InChIKey: DSULCDCBENGHAX-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=C(N=C1Cl)C(F)(F)F
• Molecular Weight: 254.59
• Reaxy-Rn: 242836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=242836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Halopyrimidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Halopyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• 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

Chemical and Physical Properties

• Sensitivity: moisture sensitive
• Molecular Weight: 254.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 254.007 Da
• Monoisotopic Mass: 254.007 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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