Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate , CAS No.860788-98-3

CAS: 860788-98-3 Cat. No.: D1277509 Peso molecular: 335.23 PubChem CID: 3842161

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-])(C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
• InChIKey: ZAQRNZJJAFYHPJ-UHFFFAOYSA-N
• INCHI: 1S/C13H12F3NO6/c1-12(10(18)22-2,11(19)23-3)8-5-4-7(13(14,15)16)6-9(8)17(20)21/h4-6H,1-3H3
• Isómeros SMILES: CC(C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-])(C(=O)OC)C(=O)OC
• PubChem CID: 3842161
• Peso molecular: 335.23

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: Nitrobenzenes Nitroaromatic compounds Dicarboxylic acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl fluoride - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic cation - 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: 335.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 335.062 Da
• Monoisotopic Mass: 335.062 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 471.000
• 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