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4-nitro-3-(trifluoromethyl)-1H-pyrazole - 97%, high purity , CAS No.1046462-99-0

COA

Grade & Purity:

≥97%

Cas Number: 1046462-99-0
Molecular Weight: 181.07
EC Number: 675-359-5
PubChem CID: 7147390

In stock

Item Number

N635423

Grouped product items
SKU	Size	Availability	Price
N635423-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$43.90
N635423-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$96.90
N635423-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$477.90
N635423-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$953.90

Basic Description

Synonyms	AMY4795 \| STK312652 \| SCHEMBL17459027 \| s10469 \| 4-nitro-3-(trifluoromethyl)-1H-pyrazole \| SY037726 \| FFTRSILXQBIOTB-UHFFFAOYSA-N \| CS-0060155 \| J-515867 \| BBL038863 \| Z1694636532 \| 1046462-99-0 \| 4-nitro-5-(trifluoromethyl)pyrazole \| 4-Nitro-5-trifluorom
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic 1,3-dipolar compounds
  - Class Allyl-type 1,3-dipolar organic compounds
    - Subclass Organic nitro compounds
      - Level5 C-nitro compounds
        Level6 Nitroaromatic compounds

Kingdom	Organic compounds
Superclass	Organic 1,3-dipolar compounds
Class	Allyl-type 1,3-dipolar organic compounds
Subclass	Organic nitro compounds
Intermediate Tree Nodes	C-nitro compounds
Direct Parent	Nitroaromatic compounds
Alternative Parents	Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic salt - Alkyl halide - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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	4-nitro-5-(trifluoromethyl)-1H-pyrazole
INCHI	InChI=1S/C4H2F3N3O2/c5-4(6,7)3-2(10(11)12)1-8-9-3/h1H,(H,8,9)
InChIKey	FFTRSILXQBIOTB-UHFFFAOYSA-N
Smiles	C1=NNC(=C1[N+](=O)[O-])C(F)(F)F
Isomeric SMILES	C1=NNC(=C1[N+](=O)[O-])C(F)(F)F
Alternate CAS	1046462-99-0
PubChem CID	7147390
Molecular Weight	181.07

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	181.070 g/mol
XLogP3	1.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	181.01 Da
Monoisotopic Mass	181.01 Da
Topological Polar Surface Area	74.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	189.000
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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