2-(4-fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 93691
• Molecular Formular: C12H16BFO2
• Molecular Mass: 222.0636432
• Monoisotopic Mass: 222.12273837
• SMILES: Fc1ccc(cc1)B1OC(CC(O1)(C)C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C12H16BFO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: ARFOLXGRXVAHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 4-Fluorobenzeneboronic acid hexylene glycol cyclic ester

Database IDs

• MDL Number: MFCD08457859
• PubChem SID: 162080376
• PubChem CID: 2783134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0138
• LogD (pH = 7.4): 4.0138
• Log P: 4.0138
• Molar Refractivity: 56.1567 cm^3
• Polarizability: 23.651518 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant