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

• ChemBase ID: 240444
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(C#N)cccc1C
• Canonical SMILES: N#Cc1cccc(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H18BNO2/c1-10-7-6-8-11(9-16)12(10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
• InChIKey: VDFGWPNYVDEVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 3-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 3-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD18729900
• PubChem SID: 164296354
• PubChem CID: 58406867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1826
• LogD (pH = 7.4): 4.1826
• Log P: 4.1826
• Molar Refractivity: 66.4759 cm^3
• Polarizability: 27.599499 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.602

Product Information

• Purity: 95%