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

CAS: 5131-24-8 Cat. No.: D114741 Molecular Weight: 299.28 Beilstein Registry Number: 1542822 EC Number: 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

Synonyms

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

Specifications & Purity

analytical standard

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
• WGK Germany: 2
• UN Number: 2811
• Molecular Weight: 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
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 83-84°C
• Molecular Weight: 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