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

• ChemBase ID: 143532
• Molecular Formular: C31H49O2P
• Molecular Mass: 484.693321
• Monoisotopic Mass: 484.34701744
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1c(ccc(c1P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1c1c(cc(cc1C(C)C)C(C)C)C(C)C)P(C(C)(C)C)C(C)(C)C)OC
• InChI: InChI=1S/C31H49O2P/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12/h15-21H,1-14H3
• InChIKey: REWLCYPYZCHYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: di-tert-butyl[3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• Synonyms: t-Bu Brett Phos; t-BuBrett Phos; t-BuBrett-Phos; t-BuBrettPhos; tert-ButylBrettPhos; tertButylBrettPhos; [3,6-Dimethoxy-2′,4′,6′-tris(1-methylethyl) [1,1′-biphenyl]-2-yl]bis(1,1-dimethylethyl)phosphine; 2-(Di-tert-butylphosphino)-2′,4′,6′- triisopropyl-3,6-dimethoxy-1,1′-biphenyl; tert-Butyl BrettPhos; 2-(Di-tert-butylphosphino)-2',4',6'-triisopropyl-3,6-dimethoxybiphenyl; [3,6-二甲氧基-2′,4′,6′-三(1-甲基乙基)[1,1′-联苯基]-2-基]双(1,1-二甲基乙基)膦; 2-二叔丁基膦-2′,4′,6′-三异丙基-3,6-二甲氧基-1,1′-联苯

Database IDs

• CAS Number: 1160861-53-9
• MDL Number: MFCD13181930
• PubChem SID: 162237750
• PubChem CID: 44233348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.116507
• LogD (pH = 7.4): 8.170485
• Log P: 8.1718
• Molar Refractivity: 150.3139 cm^3
• Polarizability: 60.215935 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166-170 °C
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction; C-X Bond Formation; Fluorinations

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C31H49O2P

DETAILS

Sigma Aldrich - 730998

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