bis(phenol); trifluoroborane

• ChemBase ID: 137937
• Molecular Formular: C12H12BF3O2
• Molecular Mass: 256.0286896
• Monoisotopic Mass: 256.08824468
• SMILES: B(F)(F)F.c1ccc(cc1)O.c1ccc(cc1)O
• Canonical SMILES: Oc1ccccc1.Oc1ccccc1.FB(F)F
• InChI: InChI=1S/2C6H6O.BF3/c2*7-6-4-2-1-3-5-6;2-1(3)4/h2*1-5,7H
• InChIKey: OQORKFSQJPQHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(phenol); trifluoroborane
• IUPAC Traditional name: boron trifluoride; bis(phenol)
• Synonyms: Boron trifluoride phenol complex (1:2); 三氟化硼苯酚络合物 (1:2)

Database IDs

• CAS Number: 462-05-5
• PubChem SID: 24867187; 162232197
• PubChem CID: 16212836

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 1.27 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-23/25-29-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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 3390 6.1/PG 1
• Supplemental Hazard Statements: Contact with water liberates toxic gas.

Product Information

• Purity: 25-27% BF3 basis
• Linear Formula: BF3 · 2C6H5OH

DETAILS

Sigma Aldrich - 434299

Packaging
100 mL in glass bottle