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2-Chloro-6-(trifluoromethyl)phenyl Isocyanate - ≥95%, high purity , CAS No.16583-76-9
Basic Description
Synonyms
2-Chloro-6-(trifluoromethyl)phenyl isocyanate | 16583-76-9 | 1-chloro-2-isocyanato-3-(trifluoromethyl)benzene | Benzene, chloroisocyanato(trifluoromethyl)- | SCHEMBL163538 | DTXSID00408724 | AKOS009158366 | 2-chloro-6-trifluoromethylphenyl isocyanate | EN300-146914 | 2-chl
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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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
IUPAC Name
1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
INCHI
InChI=1S/C8H3ClF3NO/c9-6-3-1-2-5(8(10,11)12)7(6)13-4-14/h1-3H
InChIKey
OCBLPDGFTQNTBD-UHFFFAOYSA-N
Smiles
C1=CC(=C(C(=C1)Cl)N=C=O)C(F)(F)F
Isomeric SMILES
C1=CC(=C(C(=C1)Cl)N=C=O)C(F)(F)F
Molecular Weight
221.56
Reaxy-Rn
14631576
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14631576&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.560 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
220.986 Da
Monoisotopic Mass
220.986 Da
Topological Polar Surface Area
29.400 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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