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

• ChemBase ID: 141583
• Molecular Formular: C16H7F12P
• Molecular Mass: 458.1813794
• Monoisotopic Mass: 458.00937549
• SMILES: c1c(cc(cc1C(F)(F)F)Pc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(Pc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C16H7F12P/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)29-12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6,29H
• InChIKey: OTQIBIWGQUJMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl]phosphane
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl]phosphane
• Synonyms: Bis(3,5-di(trifluoromethyl)phenyl)phosphine; 双(3,5-二(三氟甲基)苯基)膦

Database IDs

• CAS Number: 166172-69-6
• MDL Number: MFCD01630858
• PubChem SID: 162235817
• PubChem CID: 5106510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.7096
• LogD (pH = 7.4): 6.7096
• Log P: 6.7096
• Molar Refractivity: 80.8434 cm^3
• Polarizability: 28.424856 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-73 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C16H7F12P

DETAILS

Sigma Aldrich - 695335

Packaging
100, 500 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.