[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-yl](chloro)palladium; prop-1-ene

• ChemBase ID: 141282
• Molecular Formular: C24H31ClN2Pd
• Molecular Mass: 489.38934
• Monoisotopic Mass: 488.12106268
• SMILES: CC=C.Cc1cc(c(c(c1)C)N1C=CN(C1[Pd]Cl)c1c(cc(cc1C)C)C)C
• Canonical SMILES: Cl[Pd]C1N(C=CN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C.CC=C
• InChI: InChI=1S/C21H25N2.C3H6.ClH.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-2;;/h7-13H,1-6H3;3H,1H2,2H3;1H;/q;;;+1/p-1
• InChIKey: UZZBPJRGCGHWDS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-yl](chloro)palladium; prop-1-ene
• IUPAC Traditional name: [1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-yl](chloro)palladium; propylene
• Synonyms: CX 22; Allyl[1,3-bis(mesityl)imidazol-2-ylidene]chloropalladium(II); 烯丙基[1,3-双(均三甲苯基)咪唑-2-亚基]氯化钯(II)

Database IDs

• CAS Number: 478980-04-0
• PubChem SID: 162235516; 24884179
• PubChem CID: 16217982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.958097
• LogD (pH = 7.4): 8.9581
• Log P: 8.9581
• Molar Refractivity: 106.7314 cm^3
• Polarizability: 43.487926 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 228-232 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25-26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H29ClN2Pd

DETAILS

Sigma Aldrich - 663042

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only.