2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

• ChemBase ID: 74745
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: N#CCc1cccc(c1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: N#CCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10H,8H2,1-4H3
• InChIKey: LIWPKYSGWSFPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• Synonyms: 3-(Cyanomethyl)benzeneboronic acid, pinacol ester; [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile; 3-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 396131-82-1
• MDL Number: MFCD02179458
• PubChem SID: 162039663
• PubChem CID: 2773343

CALCULATED PROPERTIES

• Acid pKa: 13.406718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3688
• LogD (pH = 7.4): 3.3687997
• Log P: 3.3688
• Molar Refractivity: 66.0 cm^3
• Polarizability: 27.522245 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%