2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

• ChemBase ID: 74746
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: N#CCc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: N#CCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-11(6-8-12)9-10-16/h5-8H,9H2,1-4H3
• InChIKey: URWMFRYGXSHPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• Synonyms: (4-Cyanomethyl)benzeneboronic acid, pinacol ester; 4-(CYANOMETHYL)BENZENEBORONIC ACID PINACOL ESTER; 4-(Cyanomethyl)phenylboronic acid pinacol cyclic ester; 2-[(4-Cyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(Cyanomethyl)benzeneboronic acid pinacol ester; 4-氰甲基苯硼酸频哪酯

Database IDs

• CAS Number: 138500-86-4
• MDL Number: MFCD02179459
• PubChem SID: 162039664
• PubChem CID: 3842922

CALCULATED PROPERTIES

• Acid pKa: 13.690261
• 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: 27.522196 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95%; 98%