4-Chloropyrazole - ≥98%(HPLC) , CAS No.15878-00-9

CAS: 15878-00-9 Cat. No.: C153799 Fórmula: C₃H₃ClN₂ Peso molecular: 102.52 Número CE: 800-621-4

GRAU & PUREZA ≥98%(HPLC)

Synonyms

C2888 | 4-Chloro-1H-pyrazole, AldrichCPR | FT-0630034 | 4-chloro pyrazole | AKOS000304502 | AK-968/37166380 | DTXSID90166523 | SCHEMBL44337 | 5-23-04-00164 (Beilstein Handbook Reference) | L-21842 | 1H-Pyrazole, 4-chloro- | 4 -chloropyrazole | 4-Chloro-1H

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

C2888 | 4-Chloro-1H-pyrazole, AldrichCPR | FT-0630034 | 4-chloro pyrazole | AKOS000304502 | AK-968/37166380 | DTXSID90166523 | SCHEMBL44337 | 5-23-04-00164 (Beilstein Handbook Reference) | L-21842 | 1H-Pyrazole, 4-chloro- | 4 -chloropyrazole | 4-Chloro-1H

Especificações e pureza

≥98%(HPLC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

488183052

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183052

Sorrisos canónicos

C1=C(C=NN1)Cl

IUPAC Name

4-chloro-1H-pyrazole

InChIKey

BADSZRMNXWLUKO-UHFFFAOYSA-N

INCHI

1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

SMILES isoméricas

C1=C(C=NN1)Cl

RTECS

UQ6445000

Peso molecular

102.52

Reaxy-Rn

106355

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 220°C
• Ponto de fusão (°C): 77 °C
• Peso molecular: 102.520 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 101.998 Da
• Monoisotopic Mass: 101.998 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 48.100
• 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