5-ethyl-2-methylpyridine borane

• ChemBase ID: 143418
• Molecular Formular: C8H14BN
• Molecular Mass: 135.01446
• Monoisotopic Mass: 135.12192985
• SMILES: B.CCc1ccc(nc1)C
• Canonical SMILES: CCc1ccc(nc1)C.B
• InChI: InChI=1S/C8H11N.BH3/c1-3-8-5-4-7(2)9-6-8;/h4-6H,3H2,1-2H3;1H3
• InChIKey: MNMBLEICNIBHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methylpyridine borane
• IUPAC Traditional name: 5-ethyl-2-methylpyridine borane
• Synonyms: (5-Ethyl-2-methylpyridine)trihydroborane; PEMB; 5-Ethyl-2-methylpyridine borane; 5-Ethyl-2-methylpyridine borane complex; 5-乙基-2-甲基吡啶硼烷; 5-乙基-2-甲基吡啶硼烷络合物

Database IDs

• CAS Number: 1014979-56-6
• MDL Number: MFCD16621137
• PubChem SID: 162237638
• PubChem CID: 25053227

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1469411
• LogD (pH = 7.4): 1.8201622
• Log P: 1.8449336
• Molar Refractivity: 38.1348 cm^3
• Polarizability: 14.821397 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 0.907 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 25-26/27-34-37/38-41
• Safety Statements: 26-28-35-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310 + H330-H314-H335
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P302 + P350-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H14BN

DETAILS

Sigma Aldrich - 725080

Packaging
25, 50, 100, 500 mL in Sure/Seal™
Legal Information
Product of BASF. PCT/EP2007/060003
Application
Reactant for:
• Organometallic cross-coupling reactions1
• Reductive amination2