(4-Chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate , CAS No.175137-33-4

CAS: 175137-33-4 Cat. No.: C1362491 Molecular Weight: 346.7 PubChem CID: 2736471

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1COC(=O)C2=CN=C(N=C2C(F)(F)F)NN)Cl
• IUPAC Name: (4-chlorophenyl)methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• InChIKey: GAZJHYLRVKLLFC-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClF3N4O2/c14-8-3-1-7(2-4-8)6-23-11(22)9-5-19-12(21-18)20-10(9)13(15,16)17/h1-5H,6,18H2,(H,19,20,21)
• Isomeric SMILES: C1=CC(=CC=C1COC(=O)C2=CN=C(N=C2C(F)(F)F)NN)Cl
• PubChem CID: 2736471
• Molecular Weight: 346.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Pyrimidinecarboxylic acids Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Hydrazines and derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organochloride - Organohalogen compound - Hydrazine derivative - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Chemical and Physical Properties

• Melt Point(°C): 111-113
• Molecular Weight: 346.690 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 346.044 Da
• Monoisotopic Mass: 346.044 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 405.000
• 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