Dimethyl 1,3-Benzodithiol-2-ylphosphonate - ≥98%(GC) , CAS No.62217-35-0

CAS: 62217-35-0 Cat. No.: D155273 Molecular Weight: 262.28 Beilstein Registry Number: 19(5)9,89

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL1966987 | 2-dimethoxyphosphoryl-1,3-benzodithiole | Dimethyl 1,3-Benzodithiol-2-ylphosphonate | T71133 | D3992 | Dimethyl benzo[d][1,3]dithiol-2-ylphosphonate | DTXSID70328006 | 2-Dimethoxyphosphinyl-1,3-benzodithiole | MFCD00848417 | 1,3-Benzodith

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1966987 | 2-dimethoxyphosphoryl-1, 3-benzodithiole | Dimethyl 1, 3-Benzodithiol-2-ylphosphonate | T71133 | D3992 | Dimethyl benzo[d][1, 3]dithiol-2-ylphosphonate | DTXSID70328006 | 2-Dimethoxyphosphinyl-1, 3-benzodithiole | MFCD00848417 | 1, 3-Benzodith

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COP(=O)(C1SC2=CC=CC=C2S1)OC
• IUPAC Name: 2-dimethoxyphosphoryl-1,3-benzodithiole
• InChIKey: VKVOUPYVLWQXLB-UHFFFAOYSA-N
• INCHI: 1S/C9H11O3PS2/c1-11-13(10,12-2)9-14-7-5-3-4-6-8(7)15-9/h3-6,9H,1-2H3
• Isomeric SMILES: COP(=O)(C1SC2=CC=CC=C2S1)OC
• Molecular Weight: 262.28
• Beilstein: 19(5)9,89
• Reaxy-Rn: 524823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=524823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Dialkyl alkylphosphonates Alkylarylthioethers Phosphonic acid esters Benzenoids 1,3-dithioles Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Phosphonic acid diester - Dialkyl alkylphosphonate - Phosphonic acid ester - Benzenoid - Organophosphonic acid derivative - Dithiole - 1,3-dithiole - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organophosphorus compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Melt Point(°C): 122 °C
• Molecular Weight: 262.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 261.989 Da
• Monoisotopic Mass: 261.989 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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