bis[4-(trifluoromethyl)phenyl]phosphane

• ChemBase ID: 142470
• Molecular Formular: C14H9F6P
• Molecular Mass: 322.1854402
• Monoisotopic Mass: 322.03460624
• SMILES: c1cc(ccc1C(F)(F)F)Pc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Pc1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H9F6P/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20/h1-8,21H
• InChIKey: LLJITAAISCMRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-(trifluoromethyl)phenyl]phosphane
• IUPAC Traditional name: bis[4-(trifluoromethyl)phenyl]phosphane
• Synonyms: Bis(4-trifluoromethylphenyl)phosphine; 双(4-三氟甲苯基)膦

Database IDs

• CAS Number: 99665-68-6
• MDL Number: MFCD01630793
• PubChem SID: 162236699
• PubChem CID: 4366893

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.944
• LogD (pH = 7.4): 4.944
• Log P: 4.944
• Molar Refractivity: 68.896 cm^3
• Polarizability: 25.0183 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.317 g/mL at 25 °C
• Refractive Index: n20/D 1.512

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H413
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H9F6P

DETAILS

Sigma Aldrich - 698237

Packaging
250 mg in glass bottle
Application
Reactant for:
• Preparation of iron(II) chiral diimine diphosphine complexes as catalysts for asymmetric transfer hydrogenation of ketones1
• Enantioselective decarboxylative allylation and ring-closing metathesis2