Phenyl Chlorodithioformate - ≥95% , CAS No.16911-89-0

CAS: 16911-89-0 Cat. No.: P160306 Molecular Weight: 188.69 Beilstein Registry Number: 6313 EC Number: 627-860-5 PubChem CID: 592675

GRADE & PURITY ≥95%

Synonyms

Phenyl chlorodithioformate | Phenyl chloridodithiocarbonate # | SCHEMBL1824547 | J-010509 | P1266 | Formic acid, chlorodithio-, phenyl ester | phenyl(chloro)dithioformate | Phenyl carbonochloridodithioate | MFCD00013429 | D92096 | Phenyl chlorodithioforma

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Kinetics and mechanism of solvolysis reaction of phenyl chlorodithioformate was reported.

Phenyl chlorodithioformate was used in synthesis of phenyl arylsulfonyl-alkyl-dithiocarbamates. It was also used in synthesis of S-phenyl O-(4-nitrophenyl)dithiocarbonate.

Specifications

Synonyms

Phenyl chlorodithioformate | Phenyl chloridodithiocarbonate # | SCHEMBL1824547 | J-010509 | P1266 | Formic acid, chlorodithio-, phenyl ester | phenyl(chloro)dithioformate | Phenyl carbonochloridodithioate | MFCD00013429 | D92096 | Phenyl chlorodithioforma

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC(=S)Cl
• IUPAC Name: phenyl chloromethanedithioate
• InChIKey: XEXIHCWFFNGQDE-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClS2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)SC(=S)Cl
• WGK Germany: 3
• PubChem CID: 592675
• Molecular Weight: 188.69
• Beilstein: 6313
• Reaxy-Rn: 1100153

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: Benzene and substituted derivatives Sulfenyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic 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: Sensitive to air and humidity
• Refractive Index: n20/D 1.6688
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 95°C/1mmHg(lit.)
• Molecular Weight: 188.700 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.952 Da
• Monoisotopic Mass: 187.952 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 119.000
• 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