4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile

• ChemBase ID: 292037
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: CC1(C)OB(Cc2ccc(cc2)C#N)OC1(C)C
• Canonical SMILES: N#Cc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-5-7-12(10-16)8-6-11/h5-8H,9H2,1-4H3
• InChIKey: IBNNFFDCOHDYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
• Synonyms: 4-((4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)benzonitrile

Database IDs

• CAS Number: 475250-43-2
• MDL Number: MFCD18383371
• PubChem SID: 180677568
• PubChem CID: 11021090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6711
• LogD (pH = 7.4): 3.6711
• Log P: 3.6711
• Molar Refractivity: 66.4357 cm^3
• Polarizability: 27.69246 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%