Pentafluorophenyl Chlorothionoformate - ≥95%(GC) , CAS No.135192-53-9

CAS: 135192-53-9 Cat. No.: P140400 Molecular Weight: 262.58 EC Number: 628-729-5 PubChem CID: 5214725

GRADE & PURITY ≥95%(GC)

Synonyms

Pentafluorophenyl chlorothioformate | Pentafluorophenyl Thionochloroformate | Chlorothioformic Acid O-Pentafluorophenyl Ester | J-006664 | BS-44106 | 2,3,4,5,6-PENTAFLUOROPHENYL CHLOROMETHANETHIOATE | O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Pentafluorophenyl chlorothionoformate may be used: . as derivatizing agent during radical-chain deoxygenations of primary alcohols . as a reagent during the conversion of ribonucleoside to arabinonucleosides . as reagent during the conversion of 6,8-diethyl-7-hydroxy-5-propyl-hexahydro-indolizin-3-one to O-6,8-diethyl-octahydro-3-oxo-5-propylindolizin-7-yl benzothioate

Specifications

Synonyms

Pentafluorophenyl chlorothioformate | Pentafluorophenyl Thionochloroformate | Chlorothioformic Acid O-Pentafluorophenyl Ester | J-006664 | BS-44106 | 2, 3, 4, 5, 6-PENTAFLUOROPHENYL CHLOROMETHANETHIOATE | O-(2, 3, 4, 5, 6-pentafluorophenyl) chloromethanethioate |

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=S)Cl
• IUPAC Name: O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate
• InChIKey: DKFQHZNKNWNZCO-UHFFFAOYSA-N
• INCHI: 1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=S)Cl
• WGK Germany: 3
• PubChem CID: 5214725
• UN Number: 3265
• Molecular Weight: 262.58
• Reaxy-Rn: 4479610

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Fluorobenzenes Aryl fluorides Organosulfur compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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: Moisture sensitive
• Refractive Index: 1.4815
• Flash Point(°F): 188.6 °F
• Flash Point(°C): 87°C
• Boil Point(°C): 98-102 °C
• Molecular Weight: 262.580 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 261.928 Da
• Monoisotopic Mass: 261.928 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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