tert-butyl(phenyl)phosphane

• ChemBase ID: 138772
• Molecular Formular: C10H15P
• Molecular Mass: 166.199861
• Monoisotopic Mass: 166.09113711
• SMILES: CC(C)(C)Pc1ccccc1
• Canonical SMILES: CC(Pc1ccccc1)(C)C
• InChI: InChI=1S/C10H15P/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3
• InChIKey: ZSSMIQURWRIOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(phenyl)phosphane
• IUPAC Traditional name: tert-butyl(phenyl)phosphane
• Synonyms: tert-Butylphenylphosphine; 叔丁基苯基膦

Database IDs

• CAS Number: 6002-31-9
• MDL Number: MFCD00761896
• PubChem SID: 24881634; 162233023
• PubChem CID: 4568796

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3305
• LogD (pH = 7.4): 2.3305
• Log P: 2.3305
• Molar Refractivity: 50.9766 cm^3
• Polarizability: 20.457891 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100 °C/17 mmHg(lit.)
• Density: 0.928 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 7
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, 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: C6H5PHC(CH3)3

DETAILS

Sigma Aldrich - 596558

Packaging
1 g in glass bottle
Application

• Reacts with electron deficient boranes1
• Reactant in platinum-catalyzed asymmetric alkylation of secondary phosphines2
• Reactant for preparation of "chiral-at-Ru" secondary phosphine complex3