N-ethyl-N-(propan-2-yl)aniline borane

• ChemBase ID: 149775
• Molecular Formular: C11H20BN
• Molecular Mass: 177.0942
• Monoisotopic Mass: 177.16888005
• SMILES: B.CCN(c1ccccc1)C(C)C
• Canonical SMILES: CCN(c1ccccc1)C(C)C.B
• InChI: InChI=1S/C11H17N.BH3/c1-4-12(10(2)3)11-8-6-5-7-9-11;/h5-10H,4H2,1-3H3;1H3
• InChIKey: XYUIGBMTIMBDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(propan-2-yl)aniline borane
• IUPAC Traditional name: N-ethyl-N-isopropylaniline borane
• Synonyms: Borane N-ethyl-N-isopropylaniline complex; BACH-EI™ hydroboration reagent solution; N-乙基-N-异丙基苯胺硼烷复合物; BACH-EI™ 硼氢化试剂 溶液

Database IDs

• CAS Number: 180840-34-0
• MDL Number: MFCD01865649
• PubChem SID: 24873127; 162243937
• PubChem CID: 11805277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.70197
• LogD (pH = 7.4): 3.1994216
• Log P: 3.2114806
• Molar Refractivity: 54.4026 cm^3
• Polarizability: 20.730957 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67 °C
• Flash Point: -20 °F; -29 °C
• Density: 0.904 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-14-19-22-34
• Safety Statements: 16-26-36/37/39-45
• RID/ADR: UN 3399 4.3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: 2.0 M in THF
• Linear Formula: C6H5N(C2H5)CH(CH3)2·BH3

DETAILS

Sigma Aldrich - 497584

Packaging
100 mL in Sure/Seal™
Application
Reagent for:
• Hydroboration reactions1
• CBS-oxazaborolidine-catalyzed borane reduction2
Legal Information
BACH-EI is a trademark of Sigma-Aldrich Co. LLC