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4-(TrifluoroMethylthio)phenyl isothiocyanate - 95%, high purity , CAS No.189281-95-6

COA

Grade & Purity:

≥95%

Cas Number: 189281-95-6
Molecular Weight: 235.25
MDL number: MFCD00540034
PubChem CID: 4108070

In stock

Item Number

B300087

Grouped product items
SKU	Size	Availability	Price	Qty
B300087-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$344.90
B300087-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$962.90

Discover 4-(TrifluoroMethylthio)phenyl isothiocyanate by Aladdin Scientific in 95% for only $344.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	4-(Trifluoromethylthio)phenyl isothiocyanate \| 189281-95-6 \| 1-isothiocyanato-4-(trifluoromethylsulfanyl)benzene \| 4-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN& \| Benzene, 1-isothiocyanato-4-[(trifluoromethyl)thio]- \| SCHEMBL2892281 \| DTXSID40399400 \| HIQNBABZXGQVFC-UHFFFAO
Specifications & Purity	≥95%
Shipped In	Normal

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 Alkylarylthioethers Benzene and substituted derivatives Trihalomethanes Isothiocyanates Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl thioether - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Isothiocyanate - Trihalomethane - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic 1,3-dipolar compound - Halomethane - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - 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	1-isothiocyanato-4-(trifluoromethylsulfanyl)benzene
INCHI	InChI=1S/C8H4F3NS2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
InChIKey	HIQNBABZXGQVFC-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N=C=S)SC(F)(F)F
Isomeric SMILES	C1=CC(=CC=C1N=C=S)SC(F)(F)F
Molecular Weight	235.25
Reaxy-Rn	14274239
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14274239&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	235.300 g/mol
XLogP3	5.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	234.974 Da
Monoisotopic Mass	234.974 Da
Topological Polar Surface Area	69.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	227.000
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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