2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 32694
• Molecular Formular: C11H15BClNO2
• Molecular Mass: 239.5063
• Monoisotopic Mass: 239.08843681
• SMILES: c1c(ccc(n1)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h5-7H,1-4H3
• InChIKey: IEFBTHROULVUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Chloropyridine-5-boronic acid pinacol ester; 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-Chloropyridine-3-boronic acid, pinacol ester; 2-Chloropyridine-5-boronic acid pinacol ester; 2-Chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 6-Chloro-3-pyridineboronic acid pinacol ester; 2-氯吡啶-5-硼酸频哪酯; 2-氯-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)吡啶; 6-氯-3-吡啶硼酸频哪醇酯

Database IDs

• CAS Number: 444120-94-9
• MDL Number: MFCD03412793
• PubChem SID: 24884162; 160996001
• PubChem CID: 2794719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4771988
• LogD (pH = 7.4): 3.4772
• Log P: 3.4772
• Molar Refractivity: 59.4223 cm^3
• Polarizability: 25.04393 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C; 86-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H15BClNO2

DETAILS

Sigma Aldrich - 659843

Packaging
1, 5 g in glass bottle