Ditalimfos - analytical standard , CAS No.5131-24-8

CAS: 5131-24-8 Cat. No.: D114741 Summenformel: C₁₂H₁₄NO₄PS Molekulargewicht: 299.28 Beilstein Registry Number: 1542822 EG-Nummer: 225-875-8

GRADE & PURITY Analytical standard

Synonyms

SF 101 | O,O-Diethyl phthalimidophosphonothioate | O,O-Diethyl phthalimidothiophosphate | Laptran | DITALIMPHOS | Millie | RE 199 | Plondrel | Ortho 199 | Dowco 199

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

SF 101 | O,O-Diethyl phthalimidophosphonothioate | O,O-Diethyl phthalimidothiophosphate | Laptran | DITALIMPHOS | Millie | RE 199 | Plondrel | Ortho 199 | Dowco 199

Spezifikationen & Reinheit

analytical standard

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528773079
• Kanonisches Lächeln: CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
• IUPAC Name: 2-diethoxyphosphinothioylisoindole-1,3-dione
• InChIKey: MTBZIGHNGSTDJV-UHFFFAOYSA-N
• INCHI: 1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3
• Isomere SMILES: CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
• WGK Deutschland: 2
• UN-Nummer: 2811
• Molekulargewicht: 299.28
• Beilstein: 1542822
• Reaxy-Rn: 1542822
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1542822&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines
        • Ebene5 Isoindolones
          • Ebene6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Thiophosphoric acid esters Benzenoids Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Benzenoid - Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• External Descriptors: Organophosphorus fungicides

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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 83-84°C
• Molekulargewicht: 299.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 299.038 Da
• Monoisotopic Mass: 299.038 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 394.000
• 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