2,3-Dichloro-1-nitro-4-(trifluoromethyl)benzene - ≥95% , CAS No.1803801-74-2

CAS: 1803801-74-2 Cat. No.: D1024581 Molecular Weight: 259.99 PubChem CID: 20542163

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1C(F)(F)F)Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 2,3-dichloro-1-nitro-4-(trifluoromethyl)benzene
• InChIKey: UFVXYWZWRSOUSG-UHFFFAOYSA-N
• INCHI: 1S/C7H2Cl2F3NO2/c8-5-3(7(10,11)12)1-2-4(6(5)9)13(14)15/h1-2H
• Isomeric SMILES: C1=CC(=C(C(=C1C(F)(F)F)Cl)Cl)[N+](=O)[O-]
• PubChem CID: 20542163
• Molecular Weight: 259.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - 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 - Organochloride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 259.990 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 258.941 Da
• Monoisotopic Mass: 258.941 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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