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

• ChemBase ID: 289853
• Molecular Formular: C14H18BFO4
• Molecular Mass: 280.0997232
• Monoisotopic Mass: 280.12821768
• SMILES: O=C(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
• Canonical SMILES: COC(=O)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8H,1-5H3
• InChIKey: KWUUXUUPAMIRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 603122-52-7
• PubChem SID: 180675384
• PubChem CID: 22171528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1875
• LogD (pH = 7.4): 4.1875
• Log P: 4.1875
• Molar Refractivity: 67.9548 cm^3
• Polarizability: 28.119637 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%