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

CAS: 5131-24-8 Cat. No.: D114741 분자식: C₁₂H₁₄NO₄PS 분자량: 299.28 Beilstein Registry Number: 1542822 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528773079
• 정식 스마일: 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
• 이성체 SMILES: CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
• WGK 독일: 2
• UN 번호: 2811
• 분자량: 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
    • 분류 Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 녹는점(°C): 83-84°C
• 분자량: 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