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2,4,6-Trichlorophenyl isothiocyanate - 99%, high purity , CAS No.22134-07-2
Basic Description
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
Specifications & Purity
≥99%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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
Description
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.
Names and Identifiers
Pubchem Sid
504756924
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504756924
IUPAC Name
1,3,5-trichloro-2-isothiocyanatobenzene
INCHI
InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKey
DSXVZIOQROMOEF-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1Cl)N=C=S)Cl)Cl
Isomeric SMILES
C1=C(C=C(C(=C1Cl)N=C=S)Cl)Cl
PubChem CID
123399
Molecular Weight
238.52
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
72-75 °C
Molecular Weight
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
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G2307219