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4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate - 95%, high purity , CAS No.23163-86-2
Basic Description
Synonyms
23163-86-2 | 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate | 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene | Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)- | 4-chloro-3-(trifluoromethyl)phenylisothiocyanate | MFCD00041090 | 4-Chloro-3-trifluoromet
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Chlorobenzenes Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
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
504759049
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759049
IUPAC Name
1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
INCHI
InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey
AHFPRSSHNSGRCU-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1N=C=S)C(F)(F)F)Cl
Isomeric SMILES
C1=CC(=C(C=C1N=C=S)C(F)(F)F)Cl
WGK Germany
3
Molecular Weight
237.63
Beilstein
787371
Reaxy-Rn
787371
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=787371&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Refractive Index
1.59
Flash Point(°F)
>230°F
Flash Point(°C)
>110℃
Boil Point(°C)
248-251℃
Molecular Weight
237.630 g/mol
XLogP3
5.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
236.963 Da
Monoisotopic Mass
236.963 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
249.000
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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B2307299