2-[3-(Trifluoromethyl)phenoxy]propanohydrazide , CAS No.667413-01-6

CAS: 667413-01-6 Cat. No.: T1352311 Peso molecular: 248.21 PubChem CID: 3409234

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)NN)OC1=CC=CC(=C1)C(F)(F)F
• IUPAC Name: 2-[3-(trifluoromethyl)phenoxy]propanehydrazide
• InChIKey: GIIYFSONVGCEJW-UHFFFAOYSA-N
• INCHI: 1S/C10H11F3N2O2/c1-6(9(16)15-14)17-8-4-2-3-7(5-8)10(11,12)13/h2-6H,14H2,1H3,(H,15,16)
• Isómeros SMILES: CC(C(=O)NN)OC1=CC=CC(=C1)C(F)(F)F
• PubChem CID: 3409234
• Peso molecular: 248.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Carboxylic acid hydrazides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carboxylic acid hydrazide - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 248.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 248.077 Da
• Monoisotopic Mass: 248.077 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1