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2-Methyl-2-(3-(trifluoromethyl)phenyl)propanenitrile - ≥95%, high purity , CAS No.89765-40-2

COA

Grade & Purity:

≥95%

Cas Number: 89765-40-2
Molecular Weight: 213.2
PubChem CID: 58011845

In stock

Item Number

M770372

Grouped product items
SKU	Size	Availability	Price	Qty
M770372-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$108.90
M770372-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$459.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature,Desiccated
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	Phenylpropanes Nitriles Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Phenylpropane - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - 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

INCHI	InChI=1S/C11H10F3N/c1-10(2,7-15)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3
InChIKey	QFRVMNGNTXGJKL-UHFFFAOYSA-N
Smiles	CC(C)(C#N)C1=CC(=CC=C1)C(F)(F)F
Isomeric SMILES	CC(C)(C#N)C1=CC(=CC=C1)C(F)(F)F
Molecular Weight	213.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	213.200 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	213.077 Da
Monoisotopic Mass	213.077 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	271.000
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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