tris[4-(trifluoromethyl)phenyl]phosphane

• ChemBase ID: 99868
• Molecular Formular: C21H12F9P
• Molecular Mass: 466.2793698
• Monoisotopic Mass: 466.05329099
• SMILES: P(c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)P(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C21H12F9P/c22-19(23,24)13-1-7-16(8-2-13)31(17-9-3-14(4-10-17)20(25,26)27)18-11-5-15(6-12-18)21(28,29)30/h1-12H
• InChIKey: PXYCJKZSCDFXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(trifluoromethyl)phenyl]phosphane
• IUPAC Traditional name: tris[4-(trifluoromethyl)phenyl]phosphane
• Synonyms: Tris[4-(trifluoromethyl)phenyl]phosphine 98%; Tris(p-trifluoromethylphenyl)phosphine; Tris(4-trifluoromethylphenyl)phosphine; Tris[4-(trifluoromethyl)phenyl]phosphine; 三(对三氟甲苯基)膦; 三(4-三氟甲苯基)膦

Database IDs

• CAS Number: 13406-29-6
• MDL Number: MFCD00058883
• PubChem SID: 162086115; 24884812
• PubChem CID: 139448

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.755
• LogD (pH = 7.4): 7.755
• Log P: 7.755
• Molar Refractivity: 99.544 cm^3
• Polarizability: 35.810246 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-75 °C; 72-75°C; 73-76°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ((CF3)C6H4)3P

DETAILS

Sigma Aldrich - 666629

Packaging
1, 5 g in glass bottle