1-Benzyl-4-nitropyrazole - ≥98% , CAS No.88095-61-8

CAS: 88095-61-8 Cat. No.: B187579 Formula: C₁₀H₉N₃O₂ Peso molecolare: 203.2 Numero EC: 121-017-0

GRADE & PURITY ≥98%

Synonyms

DTXSID80359583 | KB-0807 | SCHEMBL2360147 | 1-benzyl-4-nitropyrazole | FT-0681159 | IYZHZCMFLIKMSN-UHFFFAOYSA-N | AKOS000310386 | 1-Benzyl-4-nitro-1H-pyrazole | A862323 | V10031 | CUPRIC CHLORIDE 2-HYDRATE | J-504298 | MFCD03087886 | STK408227

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

DTXSID80359583 | KB-0807 | SCHEMBL2360147 | 1-benzyl-4-nitropyrazole | FT-0681159 | IYZHZCMFLIKMSN-UHFFFAOYSA-N | AKOS000310386 | 1-Benzyl-4-nitro-1H-pyrazole | A862323 | V10031 | CUPRIC CHLORIDE 2-HYDRATE | J-504298 | MFCD03087886 | STK408227

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)CN2C=C(C=N2)[N+](=O)[O-]

IUPAC Name

1-benzyl-4-nitropyrazole

InChIKey

IYZHZCMFLIKMSN-UHFFFAOYSA-N

INCHI

1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2

Isomeri SMILES

C1=CC=C(C=C1)CN2C=C(C=N2)[N+](=O)[O-]

Peso molecolare

203.2

Reaxy-Rn

613706

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=613706&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe 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
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 203.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 203.069 Da
• Monoisotopic Mass: 203.069 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 223.000
• 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