3,5-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 142875
• Molecular Formular: C11H14BCl2NO2
• Molecular Mass: 273.95136
• Monoisotopic Mass: 273.04946445
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(cncc1Cl)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)9-7(13)5-15-6-8(9)14/h5-6H,1-4H3
• InChIKey: RGVJCGWAHPEENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3,5-dichloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3,5-Dichloro-4-pyridineboronic acid pinacol ester; 3,5-二氯-4-吡啶硼酸频哪醇酯

Database IDs

• CAS Number: 1257641-28-3
• MDL Number: MFCD12546037
• PubChem SID: 162237101
• PubChem CID: 49760452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6244998
• LogD (pH = 7.4): 3.6245
• Log P: 3.6245
• Molar Refractivity: 63.1658 cm^3
• Polarizability: 26.938688 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 704520

Packaging
1, 5 g in glass bottle