9-benzyl-9-borabicyclo[3.3.1]nonane

• ChemBase ID: 293111
• Molecular Formular: C15H21B
• Molecular Mass: 212.13824
• Monoisotopic Mass: 212.17363107
• SMILES: C12B(Cc3ccccc3)C(CCC1)CCC2
• Canonical SMILES: C1CC2CCCC(C1)B2Cc1ccccc1
• InChI: InChI=1S/C15H21B/c1-2-6-13(7-3-1)12-16-14-8-4-9-15(16)11-5-10-14/h1-3,6-7,14-15H,4-5,8-12H2
• InChIKey: IQRBNRFCRAJXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-9-borabicyclo[3.3.1]nonane
• IUPAC Traditional name: 9-benzyl-9-borabicyclo[3.3.1]nonane
• Synonyms: 9-Benzyl-9-borabicyclo[3.3.1]nonane

Database IDs

• CAS Number: 53317-09-2
• MDL Number: MFCD00191773
• PubChem SID: 180678642
• PubChem CID: 4150924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2315
• LogD (pH = 7.4): 5.2315
• Log P: 5.2315
• Molar Refractivity: 64.5143 cm^3
• Polarizability: 27.551783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%