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3-(Trifluoromethylthio)aniline - ≥96%, high purity , CAS No.369-68-6

COA

Grade & Purity:

≥96%

Cas Number: 369-68-6
Molecular Weight: 193.19
PubChem CID: 2735939

In stock

Item Number

A699969

Grouped product items
SKU	Size	Availability	Price	Qty
A699969-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$355.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Thioethers
    - Subclass Aryl thioethers

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Trihalomethanes Sulfenyl compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Sulfenyl compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organopnictogen compound - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	3-(trifluoromethylsulfanyl)aniline
INCHI	InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKey	DENPAKQJZNDKEL-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)SC(F)(F)F)N
Isomeric SMILES	C1=CC(=CC(=C1)SC(F)(F)F)N
PubChem CID	2735939
Molecular Weight	193.19

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	221
Molecular Weight	193.190 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	193.017 Da
Monoisotopic Mass	193.017 Da
Topological Polar Surface Area	51.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	148.000
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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