4-Bromo-3-phenylpyrazole - ≥98% , CAS No.13808-65-6

CAS: 13808-65-6 Cat. No.: B152232 Summenformel: C₉H₇BrN₂ Molekulargewicht: 223.07 EG-Nummer: 819-245-7

QUALITÄT & REINHEIT ≥98%

Synonyms

1H-Pyrazole, 4-bromo-3-phenyl- | DTXSID40415917 | 4-bromo-5-phenyl-1H-pyrazole | AKOS025394350 | AM80897 | AS-31006 | MFCD09027561 | 4-Bromo-3-phenyl-1H-pyrazole | Z815438332 | 4-bromo-3-phenylpyrazole | bromophenyl pyrazole | BBL034977 | Pyrazole, 4-brom

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

1H-Pyrazole, 4-bromo-3-phenyl- | DTXSID40415917 | 4-bromo-5-phenyl-1H-pyrazole | AKOS025394350 | AM80897 | AS-31006 | MFCD09027561 | 4-Bromo-3-phenyl-1H-pyrazole | Z815438332 | 4-bromo-3-phenylpyrazole | bromophenyl pyrazole | BBL034977 | Pyrazole, 4-brom

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488195354

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195354

Kanonisches Lächeln

C1=CC=C(C=C1)C2=C(C=NN2)Br

IUPAC Name

4-bromo-5-phenyl-1H-pyrazole

InChIKey

ZJFUSLGMGSYTRY-UHFFFAOYSA-N

INCHI

1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)

Isomere SMILES

C1=CC=C(C=C1)C2=C(C=NN2)Br

Molekulargewicht

223.07

Reaxy-Rn

1565857

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1565857&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 223.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 221.979 Da
• Monoisotopic Mass: 221.979 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• 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