methyl 2-(4-fluorophenyl)-2-hydroxypropanoate

• ChemBase ID: 242405
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(C(=O)OC)(c1ccc(cc1)F)(O)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)(O)C
• InChI: InChI=1S/C10H11FO3/c1-10(13,9(12)14-2)7-3-5-8(11)6-4-7/h3-6,13H,1-2H3
• InChIKey: QIUYAFJJRJSELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)-2-hydroxypropanoate
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)-2-hydroxypropanoate
• Synonyms: methyl 2-(4-fluorophenyl)-2-hydroxypropanoate

Database IDs

• MDL Number: MFCD16693863
• PubChem SID: 164298315
• PubChem CID: 11499388

CALCULATED PROPERTIES

• Acid pKa: 11.864838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6171974
• LogD (pH = 7.4): 1.6171826
• Log P: 1.6171975
• Molar Refractivity: 48.4026 cm^3
• Polarizability: 18.80749 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%