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

CAS: 22134-07-2 Cat. No.: T168707 Formula: C₇H₂Cl₃NS Peso molecolare: 238.52 Numero EC: 244-798-0 PubChem CID: 123399

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

504756924

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

PubChem CID

123399

Peso molecolare

238.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 72-75 °C
• Peso molecolare: 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