3-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

• ChemBase ID: 76544
• Molecular Formular: C10H13BClNO2
• Molecular Mass: 225.47972
• Monoisotopic Mass: 225.07278674
• SMILES: n1cc(c(cc1)B1OCC(CO1)(C)C)Cl
• Canonical SMILES: Clc1cnccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C10H13BClNO2/c1-10(2)6-14-11(15-7-10)8-3-4-13-5-9(8)12/h3-5H,6-7H2,1-2H3
• InChIKey: FZBSYLRGRQBBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• IUPAC Traditional name: 3-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine
• Synonyms: 3-Chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine

Database IDs

• CAS Number: 915070-52-9
• MDL Number: MFCD06796314
• PubChem SID: 162041448
• PubChem CID: 23005326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2838898
• LogD (pH = 7.4): 3.2838998
• Log P: 3.2839
• Molar Refractivity: 53.8717 cm^3
• Polarizability: 23.165743 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%