3,4-Dichlorobenzenethiol - ≥97%(GC)(T) , CAS No.5858-17-3

CAS: 5858-17-3 Cat. No.: D155420 Summenformel: C₆H₄Cl₂S Molekulargewicht: 179.06 Beilstein Registry Number: 6(4)1624 EG-Nummer: 227-485-3

GRADE & PURITY ≥97%(GC)(T)

Synonyms

AKOS005206957 | 3,4-Dichlorobenzenethiol, 97% | 3.4-Dichlorobenzene thiol | 3,4-dichlorophenylmercaptan | PS-8554 | 3,4-bis(chloranyl)benzenethiol | MFCD00004840 | W-105380 | A831936 | 3,4-Dichloro thiophenol | ?3,4-Dichloro thiophenol | SCHEMBL364114 | H

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

AKOS005206957 | 3,4-Dichlorobenzenethiol, 97% | 3.4-Dichlorobenzene thiol | 3,4-dichlorophenylmercaptan | PS-8554 | 3,4-bis(chloranyl)benzenethiol | MFCD00004840 | W-105380 | A831936 | 3,4-Dichloro thiophenol | ?3,4-Dichloro thiophenol | SCHEMBL364114 | H

Spezifikationen & Reinheit

≥97%(GC)(T)

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%(GC)(T)

Namen und Kennungen

• Pubchem Sid: 504755427
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755427
• Kanonisches Lächeln: C1=CC(=C(C=C1S)Cl)Cl
• IUPAC Name: 3,4-dichlorobenzenethiol
• InChIKey: HNJZDPKMMZXSKT-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• Isomere SMILES: C1=CC(=C(C=C1S)Cl)Cl
• Molekulargewicht: 179.06
• Beilstein: 6(4)1624
• Reaxy-Rn: 2042869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042869&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenols Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air Sensitive
• Siedepunkt (°C): 81°C/8mmHg(lit.)
• Schmelzpunkt (°C): 21 °C
• Molekulargewicht: 179.070 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 177.941 Da
• Monoisotopic Mass: 177.941 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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