dimethoxydibenzylideneacetone)palladium(0) - ≥96% , CAS No.811862-77-8

CAS: 811862-77-8 Cat. No.: D119876 Molecular Weight: 815.21 EC Number: 626-168-0

GRADE & PURITY ≥96%

Synonyms

Bis(3,5,3',5'-dimethoxydibenzylideneacetone)palladium(0)|811862-77-8|(1E,4E)-1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one;palladium|Bis(3,5,3 inverted exclamation marka,5 inverted exclamation marka-dimethoxydibenzylideneacetone)palladium(0)|bis(3,5,3'

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Bis(3, 5, 3', 5'-dimethoxydibenzylideneacetone)palladium(0) | 811862-77-8 | (1E, 4E)-1, 5-bis(3, 5-dimethoxyphenyl)penta-1, 4-dien-3-one;palladium | Bis(3, 5, 3 inverted exclamation marka, 5 inverted exclamation marka-dimethoxydibenzylideneacetone)palladium(0) | bis(3, 5, 3'

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504768307
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768307
• Canonical Smiles: COC1=CC(=CC(=C1)C=CC(=O)C=CC2=CC(=CC(=C2)OC)OC)OC.COC1=CC(=CC(=C1)C=CC(=O)C=CC2=CC(=CC(=C2)OC)OC)OC.[Pd]
• IUPAC Name: (1E,4E)-1,5-bis(3,5-dimethoxyphenyl)penta-1,4-dien-3-one;palladium
• InChIKey: RTGAJOPJZJDWAX-XVGSOSPHSA-N
• INCHI: 1S/2C21H22O5.Pd/c2*1-23-18-9-15(10-19(13-18)24-2)5-7-17(22)8-6-16-11-20(25-3)14-21(12-16)26-4;/h2*5-14H,1-4H3;/b2*7-5+,8-6+
• Isomeric SMILES: COC1=CC(=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=CC(=C2)OC)OC)OC.COC1=CC(=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=CC(=C2)OC)OC)OC.[Pd]
• WGK Germany: 3
• Molecular Weight: 815.21
• Reaxy-Rn: 15487397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15487397&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Styrenes Phenoxy compounds Anisoles Alkyl aryl ethers Enones Acryloyl compounds Ketones Organic transition metal salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenol ether - Styrene - Phenoxy compound - Alkyl aryl ether - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Ketone - Organic transition metal salt - Ether - Organic salt - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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): 170-178°C
• Molecular Weight: 815.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 16
• Exact Mass: 814.197 Da
• Monoisotopic Mass: 814.197 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 421.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 3

XLogP3