ethyl 3-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 814058
• Molecular Formular: C15H20BClO4
• Molecular Mass: 310.5809
• Monoisotopic Mass: 310.1143172
• SMILES: c1(C(=O)OCC)c(c(ccc1)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1cccc(c1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C15H20BClO4/c1-6-19-13(18)10-8-7-9-11(17)12(10)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
• InChIKey: RTIKJOMNQXOTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: ethyl 3-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: ethyl 3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9085
• LogD (pH = 7.4): 4.9085
• Log P: 4.9085
• Molar Refractivity: 77.2918 cm^3
• Polarizability: 32.159122 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%