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3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzonitrile - ≥97%, high purity , CAS No.641571-12-2

COA

Grade & Purity:

≥97%

Cas Number: 641571-12-2
PubChem CID: 46900393

In stock

Item Number

B736412

Grouped product items
SKU	Size	Availability	Price
B736412-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$239.90
B736412-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$406.90
B736412-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,098.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Imidazoles
      - Level5 Substituted imidazoles
        Level6 Phenylimidazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Phenylimidazoles
Alternative Parents	Trifluoromethylbenzenes Benzonitriles N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1-phenylimidazole - Trifluoromethylbenzene - Benzonitrile - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
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	3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile
INCHI	InChI=1S/C12H8F3N3/c1-8-6-18(7-17-8)11-3-9(5-16)2-10(4-11)12(13,14)15/h2-4,6-7H,1H3
InChIKey	PTMHYQUJHLKUCC-UHFFFAOYSA-N
Smiles	CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C#N
Isomeric SMILES	CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C#N
Alternate CAS	641571-12-2
PubChem CID	46900393

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	251.210 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	251.067 Da
Monoisotopic Mass	251.067 Da
Topological Polar Surface Area	41.600 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	346.000
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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