4-クロロピラゾール - ≥98%以上(HPLC) , CAS No.15878-00-9

CAS: 15878-00-9 Cat. No.: C153799 分子式: C₃H₃ClN₂ 分子量: 102.52 EC番号: 800-621-4

グレード＆純度 ≥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

ノーマル

仕様

同義語

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

仕様と純度

≥98%以上(HPLC)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488183052

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

C1=C(C=NN1)Cl

RTECS

UQ6445000

分子量

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
    • 分類 Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 沸点（°C）: 220°C
• 融点（°C）: 77 °C
• 分子量: 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