4-Methoxy-2,3-dinitroaniline , CAS No.5473-00-7

CAS: 5473-00-7 Cat. No.: M1023059 Formula: C₇H₇N₃O₅ Peso molecolare: 213.15 Numero EC: 659-549-5 PubChem CID: 232269

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: COC1=C(C(=C(C=C1)N)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 4-methoxy-2,3-dinitroaniline
• InChIKey: KKIFNGUMEDQAHY-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O5/c1-15-5-3-2-4(8)6(9(11)12)7(5)10(13)14/h2-3H,8H2,1H3
• Isomeri SMILES: COC1=C(C(=C(C=C1)N)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 232269
• Peso molecolare: 213.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrophenyl ethers Methoxyanilines Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrophenyl ether - Aminophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Primary amine - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 213.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 213.039 Da
• Monoisotopic Mass: 213.039 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 260.000
• 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