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2-methyl-5-(trifluoromethyl)-1,3-benzothiazole - 97%, high purity , CAS No.398-99-2
Basic Description
Synonyms
398-99-2 | 2-Methyl-5-(trifluoromethyl)benzothiazole | 2-Methyl-5-(trifluoromethyl)-1,3-benzothiazole | 2-methyl-5-(trifluoromethyl)benzo[d]thiazole | Benzothiazole, 2-methyl-5-(trifluoromethyl)- | MFCD00022882 | 2-Methyl-5-trifluoromethylbenzothiazole | EINECS 206-914
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
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
2-methyl-5-(trifluoromethyl)-1,3-benzothiazole
INCHI
InChI=1S/C9H6F3NS/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5/h2-4H,1H3
InChIKey
XXIOZBPOLWETSU-UHFFFAOYSA-N
Smiles
CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F
Isomeric SMILES
CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F
Molecular Weight
217.21
Reaxy-Rn
174690
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=174690&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
217.210 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
217.017 Da
Monoisotopic Mass
217.017 Da
Topological Polar Surface Area
41.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
219.000
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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