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

• ChemBase ID: 75167
• Molecular Formular: C13H16BNO2
• Molecular Mass: 229.08264
• Monoisotopic Mass: 229.12740916
• SMILES: B1(c2cc(ccc2)C#N)OC(C(O1)(C)C)(C)C
• Canonical SMILES: N#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3
• InChIKey: FIGQEPXOSAFKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214360-46-0
• MDL Number: MFCD03789262
• PubChem SID: 24880925; 162040085
• PubChem CID: 2760590

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: 25.830812 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C13H16BNO2

DETAILS

Sigma Aldrich - 578401

Packaging
1, 5 g in glass bottle