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2-(Trifluoromethyl)-1H-imidazole-5-carboxylic acid - ≥96%, high purity , CAS No.78016-98-5

COA

Grade & Purity:

≥96%

Cas Number: 78016-98-5
Molecular Weight: 180.086
PubChem CID: 12699991

In stock

Item Number

H727039

Grouped product items
SKU	Size	Availability	Price	Qty
H727039-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$728.90
H727039-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,862.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Carbonylimidazoles
Alternative Parents	Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Imidazole-4-carbonyl group - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
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	2-(trifluoromethyl)-1H-imidazole-5-carboxylic acid
INCHI	InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-1-2(10-4)3(11)12/h1H,(H,9,10)(H,11,12)
InChIKey	DQPSZGHYQKCZEY-UHFFFAOYSA-N
Smiles	C1=C(NC(=N1)C(F)(F)F)C(=O)O
Isomeric SMILES	C1=C(NC(=N1)C(F)(F)F)C(=O)O
PubChem CID	12699991
Molecular Weight	180.086

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	180.080 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	180.015 Da
Monoisotopic Mass	180.015 Da
Topological Polar Surface Area	66.000 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	194.000
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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