9-[(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane

• ChemBase ID: 125729
• Molecular Formular: C18H31B
• Molecular Mass: 258.24974
• Monoisotopic Mass: 258.25188139
• SMILES: CC1(C)[C@@H]2C[C@H]1[C@@H](C)[C@@H](C2)B1C2CCCC1CCC2
• Canonical SMILES: C[C@H]1[C@@H](C[C@H]2C[C@@H]1C2(C)C)B1C2CCCC1CCC2
• InChI: InChI=1S/C18H31B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17H,4-11H2,1-3H3/t12-,13-,14?,15?,16+,17-/m1/s1
• InChIKey: VCDGSBJCRYTLNU-AZWGFFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
• IUPAC Traditional name: alpine borane
• Synonyms: Alpine-Borane; B-Isopinocampheyl-9-borabicyclo[3.3.1]nonane; B-3-Pinanyl-9-borabicyclo[3.3.1]nonane; Alpine borane

Database IDs

• CAS Number: 73624-47-2
• PubChem SID: 162220079
• PubChem CID: 22831365
• Chemspider ID: 17206399
• Wikipedia Title: Alpine_borane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0766
• LogD (pH = 7.4): 6.0766
• Log P: 6.0766
• Molar Refractivity: 76.9234 cm^3
• Polarizability: 33.034714 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Boiling Point: >55 °C
• Density: 0.947 g/mL

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R17
• Safety Statements: S6 S16 S24 S36/37/39