[2-(2-aminophenyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane

• ChemBase ID: 136655
• Molecular Formular: C38H45ClNO2PPd
• Molecular Mass: 720.616161
• Monoisotopic Mass: 719.19113
• SMILES: COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.c1ccc(c(c1)c1ccccc1[Pd]Cl)N
• Canonical SMILES: COc1cccc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC.Cl[Pd]c1ccccc1c1ccccc1N
• InChI: InChI=1S/C26H35O2P.C12H10N.ClH.Pd/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-6,8-9H,13H2;1H;/q;;;+1/p-1
• InChIKey: NOMWEFBAPVZIIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-aminophenyl)phenyl](chloro)palladium; dicyclohexyl[2-(2,6-dimethoxyphenyl)phenyl]phosphane
• IUPAC Traditional name: [2-(2-aminophenyl)phenyl](chloro)palladium; sphos
• Synonyms: 2nd Generation SPhos Precatalyst; Chloro(2-dicyclohexylphosphino-2′,6′-dimethoxy-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II)

Database IDs

• CAS Number: 1375325-64-6
• MDL Number: MFCD20264897
• PubChem SID: 162230925
• PubChem CID: 71309966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0310125
• LogD (pH = 7.4): 6.242745
• Log P: 6.3074
• Molar Refractivity: 122.0603 cm^3
• Polarizability: 49.74943 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)

Product Information

• Empirical Formula (Hill Notation): C38H45ClNO2PPd

DETAILS

Sigma Aldrich - 753009

包装
1, 5 g in glass bottle
250 mg in glass bottle