di-tert-butyl(methyl)phosphane

• ChemBase ID: 135831
• Molecular Formular: C9H21P
• Molecular Mass: 160.236801
• Monoisotopic Mass: 160.1380873
• SMILES: CC(C)(C)P(C)C(C)(C)C
• Canonical SMILES: CP(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C9H21P/c1-8(2,3)10(7)9(4,5)6/h1-7H3
• InChIKey: JURBTQKVGNFPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl(methyl)phosphane
• IUPAC Traditional name: di-tert-butyl(methyl)phosphane
• Synonyms: (t-Bu)2PMe; Bis(tert-butyl)methylphosphine; Di-tert-butylmethylphosphine; 二叔丁基甲膦

Database IDs

• CAS Number: 6002-40-0
• MDL Number: MFCD11869304
• PubChem SID: 24883212; 162230102
• PubChem CID: 4190634

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6419821
• LogD (pH = 7.4): 1.6454992
• Log P: 2.0824
• Molar Refractivity: 54.5638 cm^3
• Polarizability: 20.05056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58 °C/12 mmHg(lit.)
• Density: 0.824 g/mL at 25 °C(lit.)

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: 17-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H314
• GHS Precautionary statements: P222-P231-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Purity: 97%
• Linear Formula: [(CH3)3C]2PCH3

DETAILS

Sigma Aldrich - 642629

Application
Bulky phosphine used with various palladium complexes in cross-coupling catalysis.1
Packaging
5 g in glass bottle