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

• ChemBase ID: 12399
• Molecular Formular: C13H16BNO2
• Molecular Mass: 229.08264
• Monoisotopic Mass: 229.12740916
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
• InChIKey: HOPDTPGXBZCBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 171364-82-2
• MDL Number: MFCD03093897
• PubChem SID: 24874625; 160975706
• PubChem CID: 2734625

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: 25.83133 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.); 95-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 527556

Packaging
1, 5 g in glass bottle