methyl 2-(bromomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 796598
• Molecular Formular: C15H20BBrO4
• Molecular Mass: 355.0319
• Monoisotopic Mass: 354.06380152
• SMILES: c1(C(=O)OC)c(c(ccc1)B1OC(C(O1)(C)C)(C)C)CBr
• Canonical SMILES: COC(=O)c1cccc(c1CBr)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BBrO4/c1-14(2)15(3,4)21-16(20-14)12-8-6-7-10(11(12)9-17)13(18)19-5/h6-8H,9H2,1-5H3
• InChIKey: ACFMLVDUFZHNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2-(broMoMethyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1333222-42-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7227
• LogD (pH = 7.4): 4.7227
• Log P: 4.7227
• Molar Refractivity: 80.5888 cm^3
• Polarizability: 32.95578 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%