1-fluoro-4-[(4-fluorophenyl)(phenyl)phosphoroso]benzene

• ChemBase ID: 149171
• Molecular Formular: C18H13F2OP
• Molecular Mass: 314.2657874
• Monoisotopic Mass: 314.06720811
• SMILES: c1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
• InChIKey: AAYLOGMTTMROGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[(4-fluorophenyl)(phenyl)phosphoroso]benzene
• IUPAC Traditional name: 1-fluoro-4-[4-fluorophenyl(phenyl)phosphoroso]benzene
• Synonyms: Bis(4-fluorophenyl)phenylphosphine oxide; 双(4-氟苯基)苯基氧化膦

Database IDs

• CAS Number: 54300-32-2
• EC Number: 259-079-7
• MDL Number: MFCD00239478
• PubChem SID: 162243339; 24868890
• PubChem CID: 3532979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0342
• LogD (pH = 7.4): 5.0342
• Log P: 5.0342
• Molar Refractivity: 83.4986 cm^3
• Polarizability: 32.21563 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-131 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (FC6H4)2P(O)C6H5

DETAILS

Sigma Aldrich - 454141

Packaging
1, 5 g in glass bottle
Application

• Catalyst for hydroformylation reactions1
• Used for preparation of chlorine-tolerant polymers for desalination2
• Crosslinking agent in preparation of polymer electrolyte membranes for fuel cell applications3