1,3-Bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine 2-Oxide - ≥98%(N) , CAS No.854929-36-5

CAS: 854929-36-5 Cat. No.: B151907 Molecular Weight: 426.58 PubChem CID: 12183214

GRADE & PURITY ≥98%(N)

Synonyms

1,3-Bis[2,6-di(propan-2-yl)phenyl]-2-oxo-1,3,2-diazaphospholidin-2-ium | AKOS025295833 | 1,3-Bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine2-Oxide | MFCD14708169 | B3479 | T71400 | 1,3-Bis-(2,6-diisopropylphenyl)-[1,3,2]diazaphospholidine 2-oxide, 97

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-Bis[2, 6-di(propan-2-yl)phenyl]-2-oxo-1, 3, 2-diazaphospholidin-2-ium | AKOS025295833 | 1, 3-Bis(2, 6-diisopropylphenyl)-1, 3, 2-diazaphospholidine2-Oxide | MFCD14708169 | B3479 | T71400 | 1, 3-Bis-(2, 6-diisopropylphenyl)-[1, 3, 2]diazaphospholidine 2-oxide, 97

Specifications & Purity

≥98%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Pubchem Sid: 488197914
• Canonical Smiles: CC(C)C1=C(C(=CC=C1)C(C)C)N2CCN([P+]2=O)C3=C(C=CC=C3C(C)C)C(C)C
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaphospholidin-2-ium 2-oxide
• InChIKey: PJGJPWAXZUCDHL-UHFFFAOYSA-N
• INCHI: 1S/C26H38N2OP/c1-17(2)21-11-9-12-22(18(3)4)25(21)27-15-16-28(30(27)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20H,15-16H2,1-8H3/q+1
• Isomeric SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N2CCN([P+]2=O)C3=C(C=CC=C3C(C)C)C(C)C
• WGK Germany: 2
• PubChem CID: 12183214
• Molecular Weight: 426.58
• Reaxy-Rn: 10381474

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Cumene - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

• Melt Point(°C): 203 °C
• Molecular Weight: 425.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 425.272 Da
• Monoisotopic Mass: 425.272 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 1
• Complexity: 495.000
• 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