tris(butan-2-yl)borane

• ChemBase ID: 149271
• Molecular Formular: C12H27B
• Molecular Mass: 182.15378
• Monoisotopic Mass: 182.22058126
• SMILES: B(C(C)CC)(C(C)CC)C(C)CC
• Canonical SMILES: CCC(B(C(CC)C)C(CC)C)C
• InChI: InChI=1S/C12H27B/c1-7-10(4)13(11(5)8-2)12(6)9-3/h10-12H,7-9H2,1-6H3
• InChIKey: YUPAWYWJNZDARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(butan-2-yl)borane
• IUPAC Traditional name: tris(sec-butyl)borane
• Synonyms: Tris(1-methylpropyl)borane; Tri-sec-butylborane solution; 三仲丁基硼烷 溶液

Database IDs

• CAS Number: 1113-78-6
• MDL Number: MFCD00009325
• PubChem SID: 24850784; 162243439
• PubChem CID: 102559

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9411
• LogD (pH = 7.4): 5.9411
• Log P: 5.9411
• Molar Refractivity: 56.8617 cm^3
• Polarizability: 24.941988 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1 °F; -17 °C
• Density: 0.799 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-22-36/37/38
• Safety Statements: 16-26-36/37/39
• RID/ADR: UN 1993 3/PG 2

Product Information

• Concentration: 1.0 M in THF
• Linear Formula: [C2H5CH(CH3)]3B

DETAILS

Sigma Aldrich - 178969

Packaging
100 mL in Sure/Seal™
Application
Catalyst for:
• Allylic alkylations for synthesis of unsaturated aldehydes and alcohols1
• Cis-addition of carbon-hydrogen bonds of pyrroles and thiophenes to alkynes2
• Borane-induced radical reduction of alkenyl and alkynyliodanes3
• Initiating polymerization for synthesis of polymethylenes and ethylene-propylene4
• Asymmetric synthesis of vinylglycidols5
• Asymmetric addition of alcohols to vinyl epoxides6