3,5-Dimethyl-4-nitropyrazole - ≥98% , CAS No.14531-55-6

CAS: 14531-55-6 Cat. No.: D138239 分子式: C₅H₇N₃O₂ 分子量: 141.13 EC番号: 634-307-1

GRADE & PURITY ≥98%

Synonyms

BRN 0125474 | EN300-17000 | D4425 | 3,5-Dimethyl-4-nitro-1H-pyrazole # | 5-23-05-00160 (Beilstein Handbook Reference) | STK261358 | Pyrazole, 3,5-dimethyl-4-nitro- | 12B-076 | FT-0653183 | Z56855770 | AKOS000280039 | DTXSID50162980 | 3,5-Dimethyl-4-nitro-

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

BRN 0125474 | EN300-17000 | D4425 | 3,5-Dimethyl-4-nitro-1H-pyrazole # | 5-23-05-00160 (Beilstein Handbook Reference) | STK261358 | Pyrazole, 3,5-dimethyl-4-nitro- | 12B-076 | FT-0653183 | Z56855770 | AKOS000280039 | DTXSID50162980 | 3,5-Dimethyl-4-nitro-

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488188200

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488188200

カノニカル・スマイル

CC1=C(C(=NN1)C)[N+](=O)[O-]

IUPAC Name

3,5-dimethyl-4-nitro-1H-pyrazole

InChIKey

OFQCJVVJRNPSET-UHFFFAOYSA-N

INCHI

1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)

異性体SMILES

CC1=C(C(=NN1)C)[N+](=O)[O-]

RTECS

UQ6585000

分子量

141.13

Reaxy-Rn

125474

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=125474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 分類 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
• 分類: 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 Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• 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 nitrogen compound - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• 説明: 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

Data sources

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

化学的性質と物理的性質

• 沸点（°C）: 325℃
• 融点（°C）: 127℃
• 分子量: 141.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 14531-55-6, the molecular formula is C5H7N3O2, and the molecular weight is 141.13 g/mol. InChIKey OFQCJVVJRNPSET-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.