2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase ID: 91463
• Molecular Formular: C12H14BNO2
• Molecular Mass: 215.05606
• Monoisotopic Mass: 215.11175909
• SMILES: O1B(c2c(cccc2)C#N)OCC(C1)(C)C
• Canonical SMILES: N#Cc1ccccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3
• InChIKey: QHAYLPAKZXKQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• Synonyms: (2-Cyanophenyl)boronic acid 2,2-dimethylpropanediol-1,3 cyclic ester

Database IDs

• CAS Number: 214360-47-1
• MDL Number: MFCD04039011
• PubChem SID: 162078162
• PubChem CID: 4198004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8928
• LogD (pH = 7.4): 3.8928
• Log P: 3.8928
• Molar Refractivity: 56.9454 cm^3
• Polarizability: 23.989763 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant