methyl 2-(3-fluoro-4-hydroxyphenyl)acetate

• ChemBase ID: 249059
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1(c(ccc(c1)CC(=O)OC)O)F
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C9H9FO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5H2,1H3
• InChIKey: AXONPFSLAZILIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-fluoro-4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-fluoro-4-hydroxyphenyl)acetate
• Synonyms: methyl 2-(3-fluoro-4-hydroxyphenyl)acetate

Database IDs

• MDL Number: MFCD18399290
• PubChem SID: 164304969
• PubChem CID: 10797559

CALCULATED PROPERTIES

• Acid pKa: 8.405973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5954899
• LogD (pH = 7.4): 1.5554929
• Log P: 1.5960248
• Molar Refractivity: 44.332 cm^3
• Polarizability: 16.976904 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%