N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole - ≥95%, cataCXium® POMetB , CAS No.1053658-91-5

CAS: 1053658-91-5 Cat. No.: N396646 Molecular Weight: 317.41

GRADE & PURITY ≥95%, cataCXium® POMetB

Synonyms

1053658-91-5|2-(Di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole|N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole|ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane|SCHEMBL288756|DTXSID80677355|MFCD06798301|AKOS016000550|SC11196|BP-12239|Z3235

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1053658-91-5 | 2-(Di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole | N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole | ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane | SCHEMBL288756 | DTXSID80677355 | MFCD06798301 | AKOS016000550 | SC11196 | BP-12239 | Z3235

Specifications & Purity

≥95%, cataCXium® POMetB

Legal Information

Sold in collaboration with Solvias for research purposes only. Patent Application pending. Solvias cataCXium® Ligand Kit component

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)P(C1=CC=CN1C2=CC=CC=C2OC)C(C)(C)C
• IUPAC Name: ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane
• InChIKey: JALZQSOGOMZLEK-UHFFFAOYSA-N
• INCHI: 1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3
• Isomeric SMILES: CC(C)(C)P(C1=CC=CN1C2=CC=CC=C2OC)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 317.41
• Reaxy-Rn: 20702336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20702336&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Organic phosphines and derivatives Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Phosphine - Ether - Azacycle - Organic nitrogen compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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
• Molecular Weight: 317.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 317.191 Da
• Monoisotopic Mass: 317.191 Da
• Topological Polar Surface Area: 14.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 343.000
• 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