methyl 4-fluoro-2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291256
• Molecular Formular: C15H20BFO4
• Molecular Mass: 294.1263032
• Monoisotopic Mass: 294.14386774
• SMILES: O=C(OC)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C
• Canonical SMILES: COC(=O)c1cc(B2OC(C(O2)(C)C)(C)C)c(cc1C)F
• InChI: InChI=1S/C15H20BFO4/c1-9-7-12(17)11(8-10(9)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3
• InChIKey: DRYMURGWBFWGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-17-0
• MDL Number: MFCD13195766
• PubChem SID: 180676787
• PubChem CID: 53217166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6547
• LogD (pH = 7.4): 4.6547
• Log P: 4.6547
• Molar Refractivity: 72.996 cm^3
• Polarizability: 29.877733 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%