di-tert-butyl(2,2-dimethylpropyl)phosphane

• ChemBase ID: 135557
• Molecular Formular: C13H29P
• Molecular Mass: 216.343121
• Monoisotopic Mass: 216.20068756
• SMILES: CC(C)(C)CP(C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(CP(C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C13H29P/c1-11(2,3)10-14(12(4,5)6)13(7,8)9/h10H2,1-9H3
• InChIKey: JBGICSFDKZAWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl(2,2-dimethylpropyl)phosphane
• IUPAC Traditional name: di-tert-butyl(2,2-dimethylpropyl)phosphane
• Synonyms: Bis(1,1-dimethylethyl)(2,2-dimethylpropyl)phosphine; Di-tert-butylneopentylphosphine; 二叔丁基新戊基膦

Database IDs

• CAS Number: 60633-21-8
• MDL Number: MFCD09038438
• PubChem SID: 162229831; 24884840
• PubChem CID: 546251

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1604834
• LogD (pH = 7.4): 3.1620839
• Log P: 3.6943
• Molar Refractivity: 72.7553 cm^3
• Polarizability: 27.437023 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40 °C/0.1 mmHg
• Density: 0.839 g/mL at 25 °C
• Refractive Index: n20/D 1.478

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17-21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H302-H312-H314
• GHS Precautionary statements: P222-P231-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2845 4.2/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H29P

DETAILS

Sigma Aldrich - 676187

Packaging
1 g in glass bottle
Application
Reactant for:
• Highly active palladium complexes1
• Synthesis of organometallic compounds of iridium and rhodium2Ligand for cross coupling of aryl bromides and chlorides3