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4-Methyl-2-(trifluoromethyl)benzonitrile - 98%, high purity , CAS No.261952-05-0

COA

Grade & Purity:

≥98%

Cas Number: 261952-05-0
Molecular Weight: 185.15
MDL number: MFCD01631596
PubChem CID: 2775597

In stock

Item Number

B133770

Grouped product items
SKU	Size	Availability	Price	Qty
B133770-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$68.90
B133770-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$223.90

Basic Description

Synonyms	4-methyl-2-(trifluoromethyl)benzonitrile \| 261952-05-0 \| Benzonitrile, 4-methyl-2-(trifluoromethyl)- \| MFCD01631596 \| 4-methyl-2-(trifluoromethyl)benzenecarbonitrile \| SCHEMBL409108 \| DTXSID20379604 \| HSZPYDFPPGCQHA-UHFFFAOYSA-N \| YWCKYLRRPKGBTM-UHFFFAOYSA-N \| BBL102994 \| ST
Specifications & Purity	≥98%
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	Benzonitriles Toluenes Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Benzonitrile - Toluene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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-methyl-2-(trifluoromethyl)benzonitrile
INCHI	InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3
InChIKey	WCZWEODOIUKVHX-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)C#N)C(F)(F)F
Isomeric SMILES	CC1=CC(=C(C=C1)C#N)C(F)(F)F
Molecular Weight	185.15
Reaxy-Rn	15483473
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15483473&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	22-28°C
Molecular Weight	185.150 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	185.045 Da
Monoisotopic Mass	185.045 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	225.000
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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