dicyclohexyl[2-(1,3-dioxolan-2-yl)phenyl]phosphane

• ChemBase ID: 142827
• Molecular Formular: C21H31O2P
• Molecular Mass: 346.443401
• Monoisotopic Mass: 346.20616686
• SMILES: c1ccc(c(c1)C1OCCO1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)P(c1ccccc1C1OCCO1)C1CCCCC1
• InChI: InChI=1S/C21H31O2P/c1-3-9-17(10-4-1)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-22-15-16-23-21/h7-8,13-14,17-18,21H,1-6,9-12,15-16H2
• InChIKey: DIFRDTMQEINUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexyl[2-(1,3-dioxolan-2-yl)phenyl]phosphane
• IUPAC Traditional name: dicyclohexyl[2-(1,3-dioxolan-2-yl)phenyl]phosphane
• Synonyms: Dicyclohexyl(2-(1,3-dioxolan-2-yl)phenyl)phosphine; 2-(2-Dicyclohexylphosphinophenyl)-1,3-dioxolane; 二环己基(2-(1,3-二氧戊环-2-基)苯基)膦; 2-(2-二环己基膦苯基)-1,3-二氧戊环

Database IDs

• CAS Number: 246158-59-8
• MDL Number: MFCD07784367
• PubChem SID: 162237053; 24884101
• PubChem CID: 10665273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.744664
• LogD (pH = 7.4): 4.8624134
• Log P: 4.8664
• Molar Refractivity: 99.3769 cm^3
• Polarizability: 39.86567 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C(lit.)

Safety Information

• German water hazard class: 3
• 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): C21H31O2P

DETAILS

Sigma Aldrich - 655406

Packaging
1 g in glass bottle
Application

• Ligand for preparation of palladium P,O-ligand-catalyst for Suzuki cross-coupling reactions1
Protocols & Applications
Efficient Suzuki Coupling with Symphos Ligands