[5-fluoro-2-(oxan-2-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 274415
• Molecular Formular: C12H16BFO4
• Molecular Mass: 254.0624432
• Monoisotopic Mass: 254.11256761
• SMILES: c1(B(O)O)cc(ccc1OCC1OCCCC1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCC1CCCCO1
• InChI: InChI=1S/C12H16BFO4/c14-9-4-5-12(11(7-9)13(15)16)18-8-10-3-1-2-6-17-10/h4-5,7,10,15-16H,1-3,6,8H2
• InChIKey: KFIJYABYGSCBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(oxan-2-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(oxan-2-ylmethoxy)phenylboronic acid
• Synonyms: [5-fluoro-2-(oxan-2-ylmethoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD12080518
• PubChem SID: 164330325
• PubChem CID: 43592057

CALCULATED PROPERTIES

• Acid pKa: 8.242415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1535192
• LogD (pH = 7.4): 2.0962567
• Log P: 2.1543
• Molar Refractivity: 60.1388 cm^3
• Polarizability: 24.943481 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%