4-(4-Methyl-2,6-dinitrophenyl)morpholine , CAS No.60145-72-4

CAS: 60145-72-4 Cat. No.: M938388 Fórmula: C₁₁H₁₃N₃O₅ Peso molecular: 267.24 PubChem CID: 3111369

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC1=CC(=C(C(=C1)[N+](=O)[O-])N2CCOCC2)[N+](=O)[O-]

IUPAC Name

4-(4-methyl-2,6-dinitrophenyl)morpholine

InChIKey

YMPGSUOBBQXLSJ-UHFFFAOYSA-N

INCHI

1S/C11H13N3O5/c1-8-6-9(13(15)16)11(10(7-8)14(17)18)12-2-4-19-5-3-12/h6-7H,2-5H2,1H3

SMILES isoméricas

CC1=CC(=C(C(=C1)[N+](=O)[O-])N2CCOCC2)[N+](=O)[O-]

PubChem CID

3111369

Peso molecular

267.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Dinitroanilines Phenylmorpholines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitrotoluene - Dinitroaniline - Phenylmorpholine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Morpholine - Oxazinane - C-nitro compound - Organic nitro compound - Tertiary amine - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Amine - Organonitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro 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

Propriedades químicas e físicas

• Peso molecular: 267.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 267.086 Da
• Monoisotopic Mass: 267.086 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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