Hoveyda-Grubbs Catalyst 1st Generation - ≥99.9% metals basis , CAS No.203714-71-0

CAS: 203714-71-0 Cat. No.: H485848 Molecular Weight: 600.61 EC Number: 692-988-0

GRADE & PURITY ≥99.9% metals basis

Synonyms

Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium (II) | Hoveyda-Grubbs Catalyst(TM) 1st Generation | Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium(II) | Dichloro(o-isopropoxyphenyl-methyene)(tricyclohexylphos

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Description

Proven to be useful in Ring-Closing Metathesis (RCM) to form macrocycles. Also employed in a pivotal, macrocyclic ring-closing metathesis in the multi-step synthesis of an HCV protease inhibitor.

Specifications

Synonyms

Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium (II) | Hoveyda-Grubbs Catalyst(TM) 1st Generation | Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium(II) | Dichloro(o-isopropoxyphenyl-methyene)(tricyclohexylphos

Specifications & Purity

≥99.9% metals basis

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99.9% metals basis

Names and Identifiers

• Canonical Smiles: CC(C)OC1=CC=CC=C1C=[Ru](Cl)Cl.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3
• IUPAC Name: dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tricyclohexylphosphane
• InChIKey: KMKCJXPECJFQPQ-UHFFFAOYSA-L
• INCHI: 1S/C18H33P.C10H12O.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11-10-7-5-4-6-9(10)3;;;/h16-18H,1-15H2;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
• Isomeric SMILES: CC(C)OC1=CC=CC=C1C=[Ru](Cl)Cl.C1CCC(CC1)P(C2CCCCC2)C3CCCCC3
• WGK Germany: 3
• UN Number: 1325
• Packing Group: II
• Molecular Weight: 600.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Organic phosphines and derivatives Organic transition metal salts Organotransition metal compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Phosphine - Organic metal salt - Organic transition metal salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organometallic compound - Organic transition metal moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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；Light sensitive
• Melt Point(°C): 195-197°C
• Molecular Weight: 600.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 600.163 Da
• Monoisotopic Mass: 600.163 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 404.000
• 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: 2

XLogP3