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

• ChemBase ID: 286919
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: N#CCOc1ccccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: N#CCOc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)11-7-5-6-8-12(11)17-10-9-16/h5-8H,10H2,1-4H3
• InChIKey: BQEHBQMAEHTZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetonitrile
• Synonyms: 2-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetonitrile; 2-CYANOMETHOXYPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 936250-19-0
• MDL Number: MFCD06795686
• PubChem SID: 180672450
• PubChem CID: 17998915

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.027
• LogD (pH = 7.4): 3.027
• Log P: 3.027
• Molar Refractivity: 67.2402 cm^3
• Polarizability: 28.200813 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%