(2H3)borane; oxolane

• ChemBase ID: 135537
• Molecular Formular: C4H11BO
• Molecular Mass: 85.94054
• Monoisotopic Mass: 86.09029537
• SMILES: B.C1CCOC1
• Canonical SMILES: C1CCCO1.B
• InChI: InChI=1S/C4H8O.BH3/c1-2-4-5-3-1;/h1-4H2;1H3
• InChIKey: RMCYTHFAWCWRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)borane; oxolane
• IUPAC Traditional name: (^2H₃)borane; tetrahydrofuran
• Synonyms: Borane-d3-THF complex solution; 硼烷-d3-THF 络合物 溶液

Database IDs

• MDL Number: MFCD08705283
• PubChem SID: 162229811; 24884938
• PubChem CID: 16127486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53034693
• LogD (pH = 7.4): 0.53034693
• Log P: 0.53034693
• Molar Refractivity: 20.5535 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -20 °C; -4 °F
• Density: 0.881 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 3399
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-14/15-19-22-36/37/38
• Safety Statements: 16-26-33-36
• RID/ADR: UN 3399 4.3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1.0 M in THF
• Isotopic Purity: 97.5 atom % D (mimimum)
• Impurities: <5% ethyl ether
• Contains: 0.005 M N-Isopropyl-N-methyl-tert-butylamine as stabilizer
• Empirical Formula (Hill Notation): BD3 · C4H8O

DETAILS

Sigma Aldrich - 667714

Application
THF solution of borane-d3 stabilized with N-isopropyl-N-methyl tert-butylamine used for the preparation of isotopically labeled alcohols.1
Packaging
5 mL in ampule
Legal Information
This product and its use are covered under US Patent Number 7,750,168.