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

• ChemBase ID: 288035
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: O=C(OC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C
• Canonical SMILES: COC(=O)c1cccc(c1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-10-11(13(17)18-6)8-7-9-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
• InChIKey: ZEWWIRVGQHLZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955929-54-1
• PubChem SID: 180673566
• PubChem CID: 57422592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5152
• LogD (pH = 7.4): 4.5152
• Log P: 4.5152
• Molar Refractivity: 72.7796 cm^3
• Polarizability: 30.18332 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%