(S)-(+)-1,13-Bis(diphenylphosphino)-7,8-dihydro-6H-dibenzo[f,h][1,5]dioxonin - ≥95% , CAS No.486429-99-6

CAS: 486429-99-6 Cat. No.: S281843 Molecular Weight: 594.62 PubChem CID: 10722198

GRADE & PURITY ≥95%

Synonyms

(S)-(+)-1,13-Bis(diphenylphosphino)-7,8-dihydro-6H-dibenzo[f,h][1,5]dioxonine | (R)-1,13-Bis(diphenylphosphino)-7,8-dihydro-6H-dibenzo[f,h][1,5]dioxonine | (S)-C3-TunePhos | E76416 | 1,13-bis(diphenylphosphino)-7,8-dihydro-6h-dibenzo[f,h][1,5]dioxonin | (

Storage

Room temperature

Overview

Provides comparable or superior enantioselectivities and catalytic abilities to BINAP in Ru-catalyzed asymmetric hydrogenations of β-keto esters(1), cyclic β-(acylamino)acrylates(2) and a-phthalimide ketones

Specifications

Synonyms

(S)-(+)-1, 13-Bis(diphenylphosphino)-7, 8-dihydro-6H-dibenzo[f, h][1, 5]dioxonine | (R)-1, 13-Bis(diphenylphosphino)-7, 8-dihydro-6H-dibenzo[f, h][1, 5]dioxonine | (S)-C3-TunePhos | E76416 | 1, 13-bis(diphenylphosphino)-7, 8-dihydro-6h-dibenzo[f, h][1, 5]dioxonin | (

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765593
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765593
• Canonical Smiles: C1COC2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)OC1
• IUPAC Name: (17-diphenylphosphanyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl)-diphenylphosphane
• InChIKey: GTIXSUJKFAATAE-UHFFFAOYSA-N
• INCHI: 1S/C39H32O2P2/c1-5-16-30(17-6-1)42(31-18-7-2-8-19-31)36-26-13-24-34-38(36)39-35(41-29-15-28-40-34)25-14-27-37(39)43(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-14,16-27H,15,28-29H2
• Isomeric SMILES: C1COC2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)OC1
• PubChem CID: 10722198
• Molecular Weight: 594.62

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Alkyl aryl ethers Organic phosphines and derivatives Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Alkyl aryl ether - Phosphine - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent 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
• Molecular Weight: 594.600 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 594.188 Da
• Monoisotopic Mass: 594.188 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 710.000
• 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