2,4,6-Trichlorophenyl isothiocyanate - ≥99% , CAS No.22134-07-2

CAS: 22134-07-2 Cat. No.: T168707 Summenformel: C₇H₂Cl₃NS Molekulargewicht: 238.52 EG-Nummer: 244-798-0 PubChem CID: 123399

QUALITÄT & REINHEIT ≥99%

Synonyms

2,4,6-Trichlorophenyl isothiocyanate|22134-07-2|1,3,5-Trichloro-2-isothiocyanatobenzene|2,4,6-TRICHLOROPHENylisoTHIOCYANATE|Benzene, 1,3,5-trichloro-2-isothiocyanato-|Benzene,1,3,5-trichloro-2-isothiocyanato-|EINECS 244-798-0|Flunarizinedihydrochloride|QL

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

2,4,6-Trichlorophenyl isothiocyanate | 22134-07-2 | 1,3,5-Trichloro-2-isothiocyanatobenzene | 2,4,6-TRICHLOROPHENylisoTHIOCYANATE | Benzene, 1,3,5-trichloro-2-isothiocyanato- | Benzene,1,3,5-trichloro-2-isothiocyanato- | EINECS 244-798-0 | Flunarizinedihydrochloride | QL

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504756924

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756924

Kanonisches Lächeln

C1=C(C=C(C(=C1Cl)N=C=S)Cl)Cl

IUPAC Name

1,3,5-trichloro-2-isothiocyanatobenzene

InChIKey

DSXVZIOQROMOEF-UHFFFAOYSA-N

INCHI

1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

Isomere SMILES

C1=C(C=C(C(=C1Cl)N=C=S)Cl)Cl

PubChem CID

123399

Molekulargewicht

238.52

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 Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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

• Schmelzpunkt (°C): 72-75 °C
• Molekulargewicht: 238.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.897 Da
• Monoisotopic Mass: 236.897 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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