1-Chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene - ≥95% , CAS No.873006-35-0

CAS: 873006-35-0 Cat. No.: C1046776 Molecular Weight: 239.58 PubChem CID: 21017975

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)Cl
• IUPAC Name: 1-chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene
• InChIKey: LIPQGRMXUIBTTR-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClF3NO2/c1-4-2-6(9)5(8(10,11)12)3-7(4)13(14)15/h2-3H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)Cl
• PubChem CID: 21017975
• Molecular Weight: 239.58

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: Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Chlorobenzenes 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 - Nitrotoluene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organofluoride - Organochloride - Organonitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

• Melt Point(°C): 55
• Molecular Weight: 239.580 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 238.996 Da
• Monoisotopic Mass: 238.996 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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