dicyclohexyl[2-(2,4,6-trimethoxyphenyl)phenyl]phosphane

• ChemBase ID: 142437
• Molecular Formular: C27H37O3P
• Molecular Mass: 440.554641
• Monoisotopic Mass: 440.24803167
• SMILES: COc1cc(c(c(c1)OC)c1ccccc1P(C1CCCCC1)C1CCCCC1)OC
• Canonical SMILES: COc1cc(OC)cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)OC
• InChI: InChI=1S/C27H37O3P/c1-28-20-18-24(29-2)27(25(19-20)30-3)23-16-10-11-17-26(23)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h10-11,16-19,21-22H,4-9,12-15H2,1-3H3
• InChIKey: NTHFAYYJLKWDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexyl[2-(2,4,6-trimethoxyphenyl)phenyl]phosphane
• IUPAC Traditional name: dicyclohexyl[2-(2,4,6-trimethoxyphenyl)phenyl]phosphane
• Synonyms: Dicyclohexyl(2′,4′,6′-trimethoxy[1,1′-biphenyl]-2-yl)-phosphine; 2′-Dicyclohexylphosphino-2,4,6-trimethoxybiphenyl; 二环己基(2′,4′,6′-三甲氧基[1,1′-联苯]-2-基)-膦; 2′-二环己基膦-2,4,6-三甲氧基联苯

Database IDs

• CAS Number: 1000171-05-0
• MDL Number: MFCD12406812
• PubChem SID: 162236667
• PubChem CID: 23727242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8682313
• LogD (pH = 7.4): 6.007036
• Log P: 6.0547
• Molar Refractivity: 128.5235 cm^3
• Polarizability: 52.233234 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148-158 °C

Safety Information

• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H37O3P

DETAILS

Sigma Aldrich - 707430

Packaging
1, 5 g in glass bottle
Application
Catalyst for Suzuki-Miyaura cross-coupling of Ph tosylates with potassium (phenyl)trifuoroborates1