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

• ChemBase ID: 142991
• Molecular Formular: C11H14BCl2NO2
• Molecular Mass: 273.95136
• Monoisotopic Mass: 273.04946445
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccnc(c1Cl)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
• InChIKey: LRQNNFMOVWWIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1073353-78-2
• MDL Number: MFCD06798257
• PubChem SID: 162237217
• PubChem CID: 44755158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9952
• LogD (pH = 7.4): 3.9952
• Log P: 3.9952
• Molar Refractivity: 64.2271 cm^3
• Polarizability: 26.999731 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87 °C; 83-85°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C11H14BCl2NO2

DETAILS

Sigma Aldrich - 710105

Packaging
1 g in glass bottle