AC1N4Vab - ≥95% , CAS No.4225-51-8

CAS: 4225-51-8 Cat. No.: A1020000 Formule: C₆H₄Cl₂NO₃PS Poids moléculaire: 272.04 PubChem CID: 4185152

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1[N+](=O)[O-])OP(=S)(Cl)Cl
• IUPAC Name: dichloro-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane
• InChIKey: RJALBHUNPRJDIE-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2NO3PS/c7-13(8,14)12-6-3-1-5(2-4-6)9(10)11/h1-4H
• Isomères SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=S)(Cl)Cl
• PubChem CID: 4185152
• Poids moléculaire: 272.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Thiophosphoric acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Thiophosphoric acid ester - Organic thiophosphoric acid or derivatives - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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

Propriétés chimiques et physiques

• Poids moléculaire: 272.040 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.903 Da
• Monoisotopic Mass: 270.903 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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