N-Methyl-2-nitro-4-(trifluoromethoxy)aniline - ≥96% , CAS No.1215206-37-3

CAS: 1215206-37-3 Cat. No.: N1065827 PubChem CID: 53216875

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C=C1)OC(F)(F)F)[N+](=O)[O-]
• IUPAC Name: N-methyl-2-nitro-4-(trifluoromethoxy)aniline
• InChIKey: OEMXVJJCFPOMMU-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3N2O3/c1-12-6-3-2-5(16-8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3
• Isomeric SMILES: CNC1=C(C=C(C=C1)OC(F)(F)F)[N+](=O)[O-]
• Alternate CAS: 1215206-37-3
• PubChem CID: 53216875

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenylalkylamines Phenoxy compounds Phenol ethers Aniline and substituted anilines Nitroaromatic compounds Secondary alkylarylamines Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organofluorides Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - C-nitro compound - Trihalomethane - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Organic zwitterion - Halomethane - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 236.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 236.041 Da
• Monoisotopic Mass: 236.041 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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