2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-6-methoxybenzonitrile

• ChemBase ID: 291542
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: N#Cc1c(OC)cccc1B1OCC(C)(C)CO1
• Canonical SMILES: N#Cc1c(OC)cccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-5-4-6-12(16-3)10(11)7-15/h4-6H,8-9H2,1-3H3
• InChIKey: RSLUOIPQHDWWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-6-methoxybenzonitrile
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-6-methoxybenzonitrile
• Synonyms: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-6-methoxybenzonitrile

Database IDs

• CAS Number: 883899-02-3
• MDL Number: MFCD08669558
• PubChem SID: 180677073
• PubChem CID: 11687396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6401
• LogD (pH = 7.4): 3.6401
• Log P: 3.6401
• Molar Refractivity: 63.4086 cm^3
• Polarizability: 26.509035 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%