[2-(2-aminophenyl)phenyl](chloro)palladium; {2-[2,6-bis(propan-2-yloxy)phenyl]phenyl}dicyclohexylphosphane

• ChemBase ID: 136656
• Molecular Formular: C42H53ClNO2PPd
• Molecular Mass: 776.722481
• Monoisotopic Mass: 775.25373025
• SMILES: CC(C)Oc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC(C)C.c1ccc(c(c1)c1ccccc1[Pd]Cl)N
• Canonical SMILES: CC(Oc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC(C)C)C.Cl[Pd]c1ccccc1c1ccccc1N
• InChI: InChI=1S/C30H43O2P.C12H10N.ClH.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h11-13,18-25H,5-10,14-17H2,1-4H3;1-6,8-9H,13H2;1H;/q;;;+1/p-1
• InChIKey: VPDRBFBKNSFRSS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-aminophenyl)phenyl](chloro)palladium; {2-[2,6-bis(propan-2-yloxy)phenyl]phenyl}dicyclohexylphosphane
• IUPAC Traditional name: [2-(2-aminophenyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-diisopropoxyphenyl)phenyl]phosphane
• Synonyms: 2nd Generation RuPhos Precatalyst; Chloro(2-dicyclohexylphosphino-2′,6′-diisopropoxy-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II)

Database IDs

• CAS Number: 1375325-68-0
• MDL Number: MFCD20264899
• PubChem SID: 162230926
• PubChem CID: 66575166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5759554
• LogD (pH = 7.4): 7.7609034
• Log P: 7.8186
• Molar Refractivity: 140.3951 cm^3
• Polarizability: 57.13569 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195-197 °C

Product Information

• Empirical Formula (Hill Notation): C42H53ClNO2PPd

DETAILS

Sigma Aldrich - 753246

Other Notes
May contain <1% acetone.
包装
1, 5 g in glass bottle
250 mg in glass bottle