phosphoric acid; trifluoroborane

• ChemBase ID: 136748
• Molecular Formular: BF3H3O4P
• Molecular Mass: 165.8013906
• Monoisotopic Mass: 165.98141027
• SMILES: B(F)(F)F.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.FB(F)F
• InChI: InChI=1S/BF3.H3O4P/c2-1(3)4;1-5(2,3)4/h;(H3,1,2,3,4)
• InChIKey: LKWKIVHUCKVYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid; trifluoroborane
• IUPAC Traditional name: boron trifluoride; phosphoric acid
• Synonyms: Boron trifluoride phosphoric acid complex; 三氟化硼磷酸络合物

Database IDs

• CAS Number: 13669-76-6
• EC Number: 237-149-8
• MDL Number: MFCD00040371
• PubChem SID: 24850574; 162231018
• PubChem CID: 11480637

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 14.6519 cm^3
• Polarizability: 5.927813 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.84 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3264
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3264 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Linear Formula: BF3 · H3PO4

DETAILS

Sigma Aldrich - 176397

Packaging
100 mL in poly bottle
Application
Useful alkylation1 and oligomerization2 catalyst.