(2H3)methan(2H)ol; trifluoroborane

• ChemBase ID: 138504
• Molecular Formular: CH4BF3O
• Molecular Mass: 99.8480696
• Monoisotopic Mass: 100.03072981
• SMILES: CO.B(F)(F)F
• Canonical SMILES: FB(F)F.OC
• InChI: InChI=1S/CH4O.BF3/c1-2;2-1(3)4/h2H,1H3
• InChIKey: JBXYCUKPDAAYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methan(^2H)ol; trifluoroborane
• IUPAC Traditional name: boron trifluoride; deuterated methanol
• Synonyms: Boron trifluoride methanol-d4 complex; 三氟化硼甲醇-d4 络合物

Database IDs

• MDL Number: MFCD00074941
• PubChem SID: 24859974; 162232759
• PubChem CID: 16212098

CALCULATED PROPERTIES

• Acid pKa: 15.775593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.51857704
• LogD (pH = 7.4): -0.5185771
• Log P: -0.51857704
• Molar Refractivity: 8.2613 cm^3
• Polarizability: 3.2768 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 52 °F
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.326(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/25-34
• Safety Statements: 7-16-24-45
• RID/ADR: UN 2924 3/PG 2

Product Information

• Concentration: in excess methanol-d4
• Isotopic Purity: ≥99 atom % D
• Compostion: BF3, 12 wt. %
• Linear Formula: BF3 · CD3OD

DETAILS

Sigma Aldrich - 331554

Application
Reagent for preparing deuterated methyl esters.
Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.