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

• ChemBase ID: 291132
• Molecular Formular: C15H20BFO4
• Molecular Mass: 294.1263032
• Monoisotopic Mass: 294.14386774
• SMILES: O=C(OCC)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BFO4/c1-6-19-13(18)10-7-8-11(12(17)9-10)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
• InChIKey: ZXSGWPHDXQZIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: ethyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Ethyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-Ethoxycarbonyl-2-fluorobenzeneboronic acid pinacol ester; Ethyl 3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 851334-92-4
• MDL Number: MFCD18383988; MFCD19237206
• PubChem SID: 180676663
• PubChem CID: 23134230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.53
• LogD (pH = 7.4): 4.53
• Log P: 4.53
• Molar Refractivity: 72.7034 cm^3
• Polarizability: 29.952051 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%