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4-Nitro-1H-pyrazole-1-acetonitrile - 98%, high purity , CAS No.1001500-47-5

COA

Grade & Purity:

≥98%

Cas Number: 1001500-47-5
Molecular Weight: 152.11
MDL number: MFCD04969696
PubChem CID: 7017555

In stock

Item Number

N294258

Grouped product items
SKU	Size	Availability	Price
N294258-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$13.90
N294258-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$119.90
N294258-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$313.90

View related series

Acetonitrile (1) Pyrazoles (228)

Basic Description

Synonyms	1001500-47-5 \| (4-nitro-1H-pyrazol-1-yl)acetonitrile \| 4-Nitro-1H-pyrazole-1-acetonitrile \| 2-(4-Nitro-1H-pyrazol-1-yl)acetonitrile \| 2-(4-nitropyrazol-1-yl)acetonitrile \| MFCD04969696 \| 1H-Pyrazole-1-acetonitrile, 4-nitro- \| SCHEMBL22090198 \| DTXSID401296111 \| AC1429 \| BBL0
Specifications & Purity	≥98%
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 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 Nitriles Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Carbonitrile - Nitrile - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - 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	2-(4-nitropyrazol-1-yl)acetonitrile
INCHI	InChI=1S/C5H4N4O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,2H2
InChIKey	LFQFUHCPOAKRLD-UHFFFAOYSA-N
Smiles	C1=C(C=NN1CC#N)[N+](=O)[O-]
Isomeric SMILES	C1=C(C=NN1CC#N)[N+](=O)[O-]
Molecular Weight	152.11
Reaxy-Rn	33118609
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33118609&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture sensitive.
Molecular Weight	152.110 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	152.033 Da
Monoisotopic Mass	152.033 Da
Topological Polar Surface Area	87.400 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	202.000
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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