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4-Fluoro-3-(trifluoromethyl)phenyl isothiocyanate - 95%, high purity , CAS No.302912-43-2

COA

Grade & Purity:

≥95%

Cas Number: 302912-43-2
Molecular Weight: 221.17
MDL number: MFCD02683536
PubChem CID: 3547421

In stock

Item Number

F300712

Grouped product items
SKU	Size	Availability	Price	Qty
F300712-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$103.90
F300712-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$344.90

Discover 4-Fluoro-3-(trifluoromethyl)phenyl isothiocyanate by Aladdin Scientific in 95% for only $103.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	302912-43-2 \| 4-Fluoro-3-(trifluoromethyl)phenyl isothiocyanate \| 1-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene \| 4-Fluoro-3-(trifluoromethyl)phenylisothiocyanate \| 4-FLUORO-3-TRIFLUOROMETHYLPHENYLISOTHI& \| SCHEMBL1435515 \| Benzene, 1-fluoro-4-isothiocyanato-2
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Trifluoromethylbenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Fluorobenzenes Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organosulfur compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen 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
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-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene
INCHI	InChI=1S/C8H3F4NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey	QBKIGUJFPYMZPS-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1N=C=S)C(F)(F)F)F
Isomeric SMILES	C1=CC(=C(C=C1N=C=S)C(F)(F)F)F
WGK Germany	3
Molecular Weight	221.17
Reaxy-Rn	18988412
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18988412&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	224.6 °F
Flash Point(°C)	107 °C
Molecular Weight	221.180 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	220.992 Da
Monoisotopic Mass	220.992 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	246.000
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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