2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 88774
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
• InChIKey: MBTULFIFECUURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methylpyridine-4-boronic acid, pinacol ester; 2-Methylpyridine-4-boronic acid pinacol ester; 2-METHYLPYRIDINE-4-BORONIC ACID PINACOL ESTER; 2-甲基吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 660867-80-1
• MDL Number: MFCD08061590
• PubChem SID: 162075681
• PubChem CID: 16414274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.756931
• LogD (pH = 7.4): 2.7590725
• Log P: 2.7591
• Molar Refractivity: 58.1477 cm^3
• Polarizability: 24.868605 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66.5-71.5°C; 66-71°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%, may contain up to 3% water; 98%