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

• ChemBase ID: 142917
• Molecular Formular: C11H14BCl2NO2
• Molecular Mass: 273.95136
• Monoisotopic Mass: 273.04946445
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(ccnc1Cl)Cl
• Canonical SMILES: Clc1ccnc(c1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)8-7(13)5-6-15-9(8)14/h5-6H,1-4H3
• InChIKey: ZKIKGOMOMBWEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2,4-dichloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2,4-Dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,4-Dichloropyridine-3-boronic acid pinacol ester; 2,4-二氯-3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶; 2,4-二氯吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1257651-49-2
• MDL Number: MFCD15144793
• PubChem SID: 162237143
• PubChem CID: 71310818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9951997
• LogD (pH = 7.4): 3.9952
• Log P: 3.9952
• Molar Refractivity: 64.2271 cm^3
• Polarizability: 26.971638 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14BCl2NO2

DETAILS

Sigma Aldrich - 709883

Packaging
1 g in glass bottle