2-Chlorobenzenecarbothioamide - ≥95% , CAS No.15717-17-6

CAS: 15717-17-6 Cat. No.: C181781 Summenformel: C₇H₆ClNS Molekulargewicht: 171.6 EG-Nummer: 624-542-8

GRADE & PURITY ≥95%

Synonyms

2-Chlorothiobenzamide|15717-17-6|2-Chlorobenzenecarbothioamide|2-chlorobenzothioamide|Benzenecarbothioamide, 2-chloro-|o-Chlorothiobenzamide|2-chlorobenzene-1-carbothioamide|MFCD00040955|2-chloro-thiobenzamide|Benzamide, o-chlorothio-|SCHEMBL1335840|DTXSI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-Chlorothiobenzamide | 15717-17-6 | 2-Chlorobenzenecarbothioamide | 2-chlorobenzothioamide | Benzenecarbothioamide, 2-chloro- | o-Chlorothiobenzamide | 2-chlorobenzene-1-carbothioamide | MFCD00040955 | 2-chloro-thiobenzamide | Benzamide, o-chlorothio- | SCHEMBL1335840 | DTXSI

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C(=C1)C(=S)N)Cl
• IUPAC Name: 2-chlorobenzenecarbothioamide
• InChIKey: FLQYOORLPNYQEV-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• Isomere SMILES: C1=CC=C(C(=C1)C(=S)N)Cl
• Molekulargewicht: 171.6
• Reaxy-Rn: 508511
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508511&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• Molekulargewicht: 171.650 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 170.991 Da
• Monoisotopic Mass: 170.991 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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