2,2-dimethylpropyl hydrogen (2-cyanophenyl)boronate

• ChemBase ID: 812745
• Molecular Formular: C12H16BNO2
• Molecular Mass: 217.07194
• Monoisotopic Mass: 217.12740916
• SMILES: B(OCC(C)(C)C)(O)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1B(OCC(C)(C)C)O
• InChI: InChI=1S/C12H16BNO2/c1-12(2,3)9-16-13(15)11-7-5-4-6-10(11)8-14/h4-7,15H,9H2,1-3H3
• InChIKey: PHELEFXFZKRETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl hydrogen (2-cyanophenyl)boronate
• IUPAC Traditional name: 2,2-dimethylpropyl hydrogen 2-cyanophenylboronate
• Synonyms: 2-CYANOPHENYLBORONIC ACID NEOPENTYL ESTER

Database IDs

• CAS Number: 214360-47-1

CALCULATED PROPERTIES

• Acid pKa: 8.576318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.901738
• LogD (pH = 7.4): 3.874243
• Log P: 3.9021
• Molar Refractivity: 58.9497 cm^3
• Polarizability: 24.648611 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%