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4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate - 95%, high purity , CAS No.351003-67-3

COA

Grade & Purity:

≥95%

Cas Number: 351003-67-3
Molecular Weight: 217.21
MDL number: MFCD03427211
PubChem CID: 4074261

In stock

Item Number

M300805

Grouped product items
SKU	Size	Availability	Price	Qty
M300805-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$103.90
M300805-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$275.90

Basic Description

Synonyms	4-Methyl-3-(trifluoromethyl)phenyl isothiocyanate \| 351003-67-3 \| 4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene \| SCHEMBL13813270 \| DTXSID70399054 \| VMHJLSOAWHGDMT-UHFFFAOYSA-N \| MFCD03427211 \| AKOS011050116 \| SY328579 \| 3-(TRIFLUOROMETHYL)-4-METHYLPHENYL ISOT& \| J-01
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	Toluenes Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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	4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
INCHI	InChI=1S/C9H6F3NS/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey	VMHJLSOAWHGDMT-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)N=C=S)C(F)(F)F
Isomeric SMILES	CC1=C(C=C(C=C1)N=C=S)C(F)(F)F
WGK Germany	3
Molecular Weight	217.21
Reaxy-Rn	10249813
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10249813&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)	134.6 °F
Flash Point(°C)	57 °C
Molecular Weight	217.210 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	217.017 Da
Monoisotopic Mass	217.017 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	245.000
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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