(R)-DTBM-SEGPHOS - ≥98% , CAS No.566940-03-2

CAS: 566940-03-2 Cat. No.: D115799 Molecular Weight: 1179.53 EC Number: 811-694-7

GRADE & PURITY ≥98%

Synonyms

(R)-5,5 inverted exclamation mark -Bis[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphino]-4,4 inverted exclamation mark -bibenzo[d][1,3]dioxole | SY068562 | (S)-DTBM-SEGPHOS | (R)-(-)-DTBM-SEGPHOS(regR) | SCHEMBL28341 | ZNORAFJUESSLTM-UHFFFAOYSA-N | 3-(4-br

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Catalyst involved in: ? [3,3]-Sigmatropic rearrangements using cyclopropane probes ? Asymmetric intramolecular hydroacylation of ketoaldehydes Reactant involved in: ? The synthesis of gold-diphosphine complexes for use as catalysts ? Cycloaddition of allenenes to yield alkylidenecyclobutanes

Specifications

Synonyms

(R)-5, 5 inverted exclamation mark -Bis[bis(3, 5-di-tert-butyl-4-methoxyphenyl)phosphino]-4, 4 inverted exclamation mark -bibenzo[d][1, 3]dioxole | SY068562 | (S)-DTBM-SEGPHOS | (R)-(-)-DTBM-SEGPHOS(regR) | SCHEMBL28341 | ZNORAFJUESSLTM-UHFFFAOYSA-N | 3-(4-br

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)P(C2=C(C3=C(C=C2)OCO3)C4=C(C=CC5=C4OCO5)P(C6=CC(=C(C(=C6)C(C)(C)C)OC)C(C)(C)C)C7=CC(=C(C(=C7)C(C)(C)C)OC)C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)OC)C(C)(C)C
• IUPAC Name: [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphane
• InChIKey: ZNORAFJUESSLTM-UHFFFAOYSA-N
• INCHI: 1S/C74H100O8P2/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24/h29-40H,41-42H2,1-28H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)P(C2=C(C3=C(C=C2)OCO3)C4=C(C=CC5=C4OCO5)P(C6=CC(=C(C(=C6)C(C)(C)C)OC)C(C)(C)C)C7=CC(=C(C(=C7)C(C)(C)C)OC)C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)OC)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 1179.53
• Reaxy-Rn: 8893429
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8893429&ln=

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: Phenylpropanes Benzodioxoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organic phosphines and derivatives Oxacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triphenylphosphine - Phenylpropane - Benzodioxole - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Phenylphosphine - Alkyl aryl ether - Phosphine - Oxacycle - Organoheterocyclic compound - Ether - Acetal - 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 & Moisture & Light Sensitive
• Melt Point(°C): 144-145°C
• Molecular Weight: 1179.500 g/mol
• XLogP3: 21.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 19
• Exact Mass: 1178.69 Da
• Monoisotopic Mass: 1178.69 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 1750.000
• 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