5-(di-tert-Butylphosphino)-1',3',5'-triphenyl-1'H-1,4'-bipyrazole - ≥98% , CAS No.894086-00-1

CAS: 894086-00-1 Cat. No.: D590603 Molecular Weight: 506.62 EC Number: 814-047-7

GRADE & PURITY ≥98%

Synonyms

5-(DI-T-BUTYLPHOSPHINO)-1',3',5'-TRIPHENYL-1,4'-BI-1H-PYRAZOLE | 5-(di-tert-butylphosphanyl)-1',3',5'-triphenyl-1'H-1,4'-bipyrazole | 5-(DI-T-BUTYLPHOSPHINO)-1',3',5'-TRIPHENYL-1,4'-BI-1H-PYRAZOLE;5-(DI-TERT-BUTYLPHOSPHINO)-1',3',5'-TRIPHENYL-1'H-1,4-BIPY

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product Application:

5-(Di-tert-butylphosphino)-1', 3', 5'-triphenyl-1'H-[1,4']bipyrazole is a non-proprietary ligand for palladium-catalyzed amination of aryl halides including aryl chlorides. Works best when the palladium source is Pd2(dba)3

Specifications

Synonyms

5-(DI-T-BUTYLPHOSPHINO)-1', 3', 5'-TRIPHENYL-1, 4'-BI-1H-PYRAZOLE | 5-(di-tert-butylphosphanyl)-1', 3', 5'-triphenyl-1'H-1, 4'-bipyrazole | 5-(DI-T-BUTYLPHOSPHINO)-1', 3', 5'-TRIPHENYL-1, 4'-BI-1H-PYRAZOLE;5-(DI-TERT-BUTYLPHOSPHINO)-1', 3', 5'-TRIPHENYL-1'H-1, 4-BIPY

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766537
• Canonical Smiles: CC(C)(C)P(C1=CC=NN1C2=C(N(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C
• IUPAC Name: ditert-butyl-[2-(1,3,5-triphenylpyrazol-4-yl)pyrazol-3-yl]phosphane
• InChIKey: PTXJGGGNGMPMBG-UHFFFAOYSA-N
• INCHI: 1S/C32H35N4P/c1-31(2,3)37(32(4,5)6)27-22-23-33-36(27)30-28(24-16-10-7-11-17-24)34-35(26-20-14-9-15-21-26)29(30)25-18-12-8-13-19-25/h7-23H,1-6H3
• Isomeric SMILES: CC(C)(C)P(C1=CC=NN1C2=C(N(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C
• WGK Germany: 3
• Alternate CAS: 894086-00-1
• MeSH Entry Terms: bippyphos
• Molecular Weight: 506.62
• Reaxy-Rn: 10602605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10602605&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Organic phosphines and derivatives Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Phosphine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive;light sensitive
• Melt Point(°C): 169-173°C
• Molecular Weight: 506.600 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 506.26 Da
• Monoisotopic Mass: 506.26 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 697.000
• 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