2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase ID: 12398
• Molecular Formular: C13H16BNO2
• Molecular Mass: 229.08264
• Monoisotopic Mass: 229.12740916
• SMILES: c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,1-4H3
• InChIKey: SKQNWSBNAIOCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 2-Cyanophenylboronic acid pinacol ester; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 2-Cyanobenzeneboronic acid, pinacol ester; 2-Cyanophenylboronic acid pinacol ester; 2-Cyanobenzeneboronic acid pinacol ester; 2-Cyanophenylboronic acid pinacol ester; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 2-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯甲腈; 2-苯甲腈硼酸频哪酯

Database IDs

• CAS Number: 214360-48-2
• MDL Number: MFCD04038747
• PubChem SID: 24885785; 160975705
• PubChem CID: 3570229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7154
• LogD (pH = 7.4): 3.7154
• Log P: 3.7154
• Molar Refractivity: 61.4347 cm^3
• Polarizability: 25.833158 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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%
• Empirical Formula (Hill Notation): C13H16BNO2

DETAILS

Sigma Aldrich - 683884

Packaging
1, 5 g in glass bottle