3-(2-fluorophenoxy)-2-hydroxypropan-1-olate

• ChemBase ID: 115372
• Molecular Formular: C9H10FO3-
• Molecular Mass: 185.1723032
• Monoisotopic Mass: 185.0613974
• SMILES: O(c1c(F)cccc1)CC(O)C[O-]
• Canonical SMILES: [O-]CC(COc1ccccc1F)O
• InChI: InChI=1S/C9H10FO3/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,12H,5-6H2/q-1
• InChIKey: DSFWCFFCACHRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-2-hydroxypropan-1-olate
• IUPAC Traditional name: 3-(2-fluorophenoxy)-2-hydroxypropan-1-olate
• Synonyms: Sodium 3-(2-fluorophenoxy)-2-hydroxypropan-1-olate

Database IDs

• MDL Number: MFCD12401740
• PubChem SID: 162100058
• PubChem CID: 45496401

CALCULATED PROPERTIES

• Acid pKa: 13.62413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63783956
• LogD (pH = 7.4): 0.63783926
• Log P: 0.63783956
• Molar Refractivity: 55.5427 cm^3
• Polarizability: 17.230183 Å^3
• Polar Surface Area: 52.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.746

Product Information

• Purity: 95+%
• Salt Data: Na+