2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

• ChemBase ID: 309668
• Molecular Formular: C10H13BClNO2
• Molecular Mass: 225.47972
• Monoisotopic Mass: 225.07278674
• SMILES: B1(c2cnc(cc2)Cl)OCC(CO1)(C)C
• Canonical SMILES: Clc1ccc(cn1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C10H13BClNO2/c1-10(2)6-14-11(15-7-10)8-3-4-9(12)13-5-8/h3-5H,6-7H2,1-2H3
• InChIKey: PORXRXSPSQYVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• Synonyms: 2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

Database IDs

• CAS Number: 350489-38-2
• MDL Number: MFCD12923438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6545987
• LogD (pH = 7.4): 3.6546
• Log P: 3.6546
• Molar Refractivity: 54.933 cm^3
• Polarizability: 23.207226 Å^3
• Polar Surface Area: 31.35 Å^2