2-chlorobenzo[e]1-oxa-3-aza-2-palladacyclohexane; thiourea

• ChemBase ID: 142908
• Molecular Formular: C8H9ClN3OPdS
• Molecular Mass: 337.11456
• Monoisotopic Mass: 335.9189716
• SMILES: c1ccc2c(c1)C=N[Pd](O2)Cl.C(=S)(N)N
• Canonical SMILES: Cl[Pd]1N=Cc2c(O1)cccc2.NC(=S)N
• InChI: InChI=1S/C7H6NO.CH4N2S.ClH.Pd/c8-5-6-3-1-2-4-7(6)9;2-1(3)4;;/h1-5,9H;(H4,2,3,4);1H;/q-1;;;+3/p-2
• InChIKey: PHBJCXMVMUSQHT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzo[e]1-oxa-3-aza-2-palladacyclohexane; thiourea
• IUPAC Traditional name: 2-chlorobenzo[e]1-oxa-3-aza-2-palladacyclohexane; thiourea
• Synonyms: Salicylaldehyde thiosemicarbazone palladium(II) chloride; 水杨醛缩氨基硫脲氯化钯(II)

Database IDs

• CAS Number: 219954-63-9
• PubChem SID: 162237134
• PubChem CID: 71310815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6781795
• LogD (pH = 7.4): 2.6808658
• Log P: 2.6809
• Molar Refractivity: 40.8019 cm^3
• Polarizability: 19.72147 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3467
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3467 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8ClN3OPdS

DETAILS

Sigma Aldrich - 674125

Application
Catalyst used for Suzuki Coupling under aerobic conditions1
Packaging
1 g in glass bottle
250 mg in glass bottle