2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 144232
• Molecular Formular: C11H14BCl2NO2
• Molecular Mass: 273.95136
• Monoisotopic Mass: 273.04946445
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-8(13)15-9(14)6-7/h5-6H,1-4H3
• InChIKey: PEFDHAOFDBNZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,6-Dichloropyridinyl-4-boronic acid pinacol ester; 2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 408492-27-3
• MDL Number: MFCD09746195
• PubChem SID: 162238448
• PubChem CID: 44516386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3659
• LogD (pH = 7.4): 4.3659
• Log P: 4.3659
• Molar Refractivity: 65.2884 cm^3
• Polarizability: 27.011717 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C11H14BCl2NO2

DETAILS

Sigma Aldrich - 739111

Packaging
1 g in glass bottle
250 mg in glass bottle