2-Iodo-4-nitro-5-(trifluoromethyl)aniline , CAS No.852569-37-0

CAS: 852569-37-0 Cat. No.: I1049072 Molecular Weight: 332.02 PubChem CID: 45588271

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1N)I)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 2-iodo-4-nitro-5-(trifluoromethyl)aniline
• InChIKey: LIFWKVXKKCOJPY-UHFFFAOYSA-N
• INCHI: 1S/C7H4F3IN2O2/c8-7(9,10)3-1-5(12)4(11)2-6(3)13(14)15/h1-2H,12H2
• Isomeric SMILES: C1=C(C(=CC(=C1N)I)[N+](=O)[O-])C(F)(F)F
• PubChem CID: 45588271
• Molecular Weight: 332.02

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 Iodobenzenes Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Iodoalkenes Organopnictogen compounds Organoiodides Organofluorides Organic zwitterions Organic oxoanionic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Iodobenzene - Halobenzene - Organic nitro compound - C-nitro compound - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary amine - Organonitrogen compound - Organoiodide - Organofluoride - Organic hyponitrite - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - 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: 332.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 331.927 Da
• Monoisotopic Mass: 331.927 Da
• Topological Polar Surface Area: 71.800 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