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

• ChemBase ID: 291088
• Molecular Formular: C14H17BF2O4
• Molecular Mass: 298.0901864
• Monoisotopic Mass: 298.11879586
• SMILES: O=C(OC)c1cc(F)c(F)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: COC(=O)c1cc(F)c(cc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C14H17BF2O4/c1-13(2)14(3,4)21-15(20-13)9-7-11(17)10(16)6-8(9)12(18)19-5/h6-7H,1-5H3
• InChIKey: JFKWYMUPUWCUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1333122-75-0
• PubChem SID: 180676619
• PubChem CID: 46738031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.327
• LogD (pH = 7.4): 4.327
• Log P: 4.327
• Molar Refractivity: 68.1712 cm^3
• Polarizability: 27.872757 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%