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1-(Difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid - ≥95%, high purity , CAS No.1006319-91-0

COA

Grade & Purity:

≥95%

Cas Number: 1006319-91-0
Molecular Weight: 176.12
PubChem CID: 19616497

In stock

Item Number

M692947

Grouped product items
SKU	Size	Availability	Price	Qty
M692947-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$993.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazole carboxylic acids and derivatives
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	Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid 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-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid
INCHI	InChI=1S/C6H6F2N2O2/c1-3-2-4(5(11)12)10(9-3)6(7)8/h2,6H,1H3,(H,11,12)
InChIKey	RJMWVXOLEQPRON-UHFFFAOYSA-N
Smiles	CC1=NN(C(=C1)C(=O)O)C(F)F
Isomeric SMILES	CC1=NN(C(=C1)C(=O)O)C(F)F
PubChem CID	19616497
Molecular Weight	176.12

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	176.120 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	176.04 Da
Monoisotopic Mass	176.04 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188.000
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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