bis[3,5-bis(trifluoromethyl)phenyl](chloro)phosphane

• ChemBase ID: 141395
• Molecular Formular: C16H6ClF12P
• Molecular Mass: 492.6264394
• Monoisotopic Mass: 491.97040314
• SMILES: c1c(cc(cc1C(F)(F)F)P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: ClP(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H6ClF12P/c17-30(11-3-7(13(18,19)20)1-8(4-11)14(21,22)23)12-5-9(15(24,25)26)2-10(6-12)16(27,28)29/h1-6H
• InChIKey: DFZQEHBNAJGDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl](chloro)phosphane
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl](chloro)phosphane
• Synonyms: Bis[3,5-bis(trifluoromethyl)phenyl]chlorophosphine; Chlorobis[3,5-bis(trifluoromethyl)phenyl]phosphine; P,P-Bis[3,5-bis(trifluoromethyl)phenyl]phosphinous chloride; Bis(3,5-di(trifluoromethyl)phenyl)chlorophosphine; 氯二[3,5-二(三氟甲基)苯基]膦; 双(3,5-二(三氟甲基)苯基)氯膦

Database IDs

• CAS Number: 142421-57-6
• EC Number: 000-000-0
• MDL Number: MFCD01630852
• PubChem SID: 162235629
• PubChem CID: 5104965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6701
• LogD (pH = 7.4): 7.6701
• Log P: 7.6701
• Molar Refractivity: 86.1797 cm^3
• Polarizability: 30.401896 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 25-29 °C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3096; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314; H314-H318
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 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 3096 8/PG 2

Product Information

• Purity: 98+%, may contain suspended dimethylamine hydrochloride crystals
• Empirical Formula (Hill Notation): C16H6ClF12P

DETAILS

Sigma Aldrich - 694746

Packaging
100, 500 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.
Application
Reactant for synthesis of:
• Chiral phosphine-aminophosphine ligands for rhodium-catalyzed asymmetric hydrogenation1
• Ligands for palladium-catalyzed stereoselective allylation reactions2
• Ligands for enantioselective hydrogenations3
• Josiphos analog as catalyst for asymmetric hydrogenation4
• Ligands used in asymmetric hydrovinylation reactions5Reactant for enantioselective hydrogenation reactions catalyzed by Ru-(phosphine-oxazoline) complexes6