bromo[2-(hydroxymethyl)phenyl]palladium; bis(triphenylphosphane)

• ChemBase ID: 140987
• Molecular Formular: C43H37BrOP2Pd
• Molecular Mass: 818.024802
• Monoisotopic Mass: 816.05378706
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(c(c1)CO)[Pd]Br
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Br[Pd]c1ccccc1CO
• InChI: InChI=1S/2C18H15P.C7H7O.BrH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-7-4-2-1-3-5-7;;/h2*1-15H;1-4,8H,6H2;1H;/q;;;;+1/p-1
• InChIKey: JMCVBMDKKKGSJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[2-(hydroxymethyl)phenyl]palladium; bis(triphenylphosphane)
• IUPAC Traditional name: bromo[2-(hydroxymethyl)phenyl]palladium; bis(triphenylphosphine)
• Synonyms: Bromo[2-(hydroxymethyl)phenyl]bis(triphenylphosphine) palladium; 2-[Bis(triphenylphosphine)palladium(II)bromide]benzyl alcohol; 2-[双(三苯基膦)溴化钯(II)]苄醇

Database IDs

• CAS Number: 849417-41-0
• MDL Number: MFCD08276871
• PubChem SID: 162235223; 24884191
• PubChem CID: 16217986

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-193 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C43H37BrOP2Pd

DETAILS

Sigma Aldrich - 665932

Application
Catalyst for the low pressure carbonylation of aryl halides leading to phenylacetic acids in near quantitative yield.2
Reactant for transformation into benzolactones on carbonylation1
Packaging
1 g in glass bottle
250 mg in glass bottle