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

• ChemBase ID: 88522
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: B1(c2ccccc2CC#N)OC(C(O1)(C)C)(C)C
• Canonical SMILES: N#CCc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-8-6-5-7-11(12)9-10-16/h5-8H,9H2,1-4H3
• InChIKey: FIARMBRSPSECPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• Synonyms: 2-(Cyanomethyl)benzeneboronic acid pinacol ester; (2-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER; 2-(Cyanomethyl)benzeneboronic acid, pinacol ester 97%; 2-(氰甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 325141-71-7
• MDL Number: MFCD02179457
• PubChem SID: 162075464
• PubChem CID: 3832884

CALCULATED PROPERTIES

• Acid pKa: 13.385988
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3688
• LogD (pH = 7.4): 3.3687994
• Log P: 3.3688
• Molar Refractivity: 66.0 cm^3
• Polarizability: 27.522562 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%