2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 32868
• Molecular Formular: C12H16BFO2
• Molecular Mass: 222.0636432
• Monoisotopic Mass: 222.12273837
• SMILES: c1(ccc(cc1)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C12H16BFO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
• InChIKey: SBWKQMCGTSWDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Fluorophenylboronic acid pinacol ester; 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Fluorobenzeneboronic acid, pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FLUOROBENZENE

Database IDs

• CAS Number: 214360-58-4
• MDL Number: MFCD03453665
• PubChem SID: 160996175
• PubChem CID: 2760593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0399
• LogD (pH = 7.4): 4.0399
• Log P: 4.0399
• Molar Refractivity: 55.9295 cm^3
• Polarizability: 23.651464 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%