(S)-DTBM-SEGPHOS - ≥98% , CAS No.210169-40-7

CAS: 210169-40-7 Cat. No.: S463308 Formula: C₇₄H₁₀₀O₈P₂ Molecular Weight: 1179.53 EC Number: 811-888-1

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

Argon charged,Room temperature

Shipped In

Normal

Overview

Description

Takasago Ligands and Complexes for Asymmetric ReactionsCatalytic ligand for:Enantioselective synthesis of secondary allylic alcohols via enantioselective reductions of α,β-unsaturated ketonesStereoselective preparation of cyclohexanone derivatives via rhodium-catalyzed rearrangement of allyl or allenic cyclobutanolsCu-catalyzed asymmetric conjugate reduction of beta-substituted unsaturated phosphonates to give optically active beta-stereogenic alkylphosphonatesAsymmetric synthesis of cyclohexenones via Rh-catalyzed desymmetrization through enantioselective C-C bond activation and ring expansion of allenyl cyclobutanolsEnantioselective synthesis and crystal structure of P-stereogenic alkynylphosphine oxides by Rh-catalyzed [2+2+2] cycloaddition

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

Argon charged,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488197267

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197267

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 sensitive；Moisture sensitive
• Melt Point(°C): 126-128°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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 210169-40-7, the molecular formula is C74H100O8P2, and the molecular weight is 1179.53 g/mol. InChIKey ZNORAFJUESSLTM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.