dicyclohexyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase ID: 143463
• Molecular Formular: C35H53O2P
• Molecular Mass: 536.767881
• Monoisotopic Mass: 536.37831757
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1c(ccc(c1P(C1CCCCC1)C1CCCCC1)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C1CCCCC1)C1CCCCC1)OC
• InChI: InChI=1S/C35H53O2P/c1-23(2)26-21-29(24(3)4)33(30(22-26)25(5)6)34-31(36-7)19-20-32(37-8)35(34)38(27-15-11-9-12-16-27)28-17-13-10-14-18-28/h19-25,27-28H,9-18H2,1-8H3
• InChIKey: WDVGNXKCFBOKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: dicyclohexyl[3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• Synonyms: 2-Dicyclohexylphosphino-2',4',6'-triisopropyl-3,6-dimethoxybiphenyl; BrettPhos; 2-(Dicyclohexylphosphino)3,6-dimethoxy-2′,4′,6′-triisopropyl-1,1′-biphenyl; 2-(二环己基膦)3,6-二甲氧基-2′,4′,6′-三异丙基-1,1′-联苯

Database IDs

• CAS Number: 1070663-78-3
• MDL Number: MFCD11973797
• PubChem SID: 162237682
• PubChem CID: 25112535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.787433
• LogD (pH = 7.4): 9.884402
• Log P: 9.8894
• Molar Refractivity: 164.6327 cm^3
• Polarizability: 66.11947 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187-195 °C; 187-195°C
• Ligand For: Buchwald-Hartwig Cross Coupling Reaction; Fluorinations

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: nwg
• TSCA Listed: 否

Product Information

• Purity: 96%; 97+%
• Empirical Formula (Hill Notation): C35H53O2P

DETAILS

Sigma Aldrich - 718742

Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Buchwald Phosphine Ligands for chemical Synthesis