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

• ChemBase ID: 286920
• Molecular Formular: C14H18BNO3
• Molecular Mass: 259.10862
• Monoisotopic Mass: 259.13797384
• SMILES: N#CCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#CCOc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)11-6-5-7-12(10-11)17-9-8-16/h5-7,10H,9H2,1-4H3
• InChIKey: DROXVQHBOYMKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936250-18-9
• MDL Number: MFCD06795674
• PubChem SID: 180672451
• PubChem CID: 17998911

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: 28.198896 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%