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

• ChemBase ID: 15481
• Molecular Formular: C11H15BClNO2
• Molecular Mass: 239.5063
• Monoisotopic Mass: 239.08843681
• SMILES: c1cnc(cc1B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: Clc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(13)7-8/h5-7H,1-4H3
• InChIKey: UUEQDBHKMOFLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-pyridine; 2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloropyridine-4-boronic acid, pinacol ester; 2-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-Chloropyridine-4-boronic acid pinacol ester; 2-Chloropyridine-4-boronic acid pinacol ester; 2-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-氯-吡啶-4-硼酸频哪醇酯

Database IDs

• CAS Number: 458532-84-8
• MDL Number: MFCD04039870
• PubChem SID: 160978788
• PubChem CID: 5103408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4772
• LogD (pH = 7.4): 3.4772
• Log P: 3.4772
• Molar Refractivity: 59.4223 cm^3
• Polarizability: 25.03961 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64.7-64.8°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%; 98%
• Empirical Formula (Hill Notation): C11H15BClNO2

DETAILS

Sigma Aldrich - ADE000250

Other Notes
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