ethyl 5-fluoro-2-hydroxybenzoate

• ChemBase ID: 93728
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O=C(c1c(ccc(c1)F)O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C9H9FO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
• InChIKey: UBKHMRMAZCHHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 5-fluoro-2-hydroxybenzoate
• Synonyms: Ethyl 5-fluoro-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD06204746
• PubChem SID: 162080394
• PubChem CID: 2783185

CALCULATED PROPERTIES

• Acid pKa: 9.438631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8226178
• LogD (pH = 7.4): 2.8187428
• Log P: 2.8226674
• Molar Refractivity: 45.0292 cm^3
• Polarizability: 16.9548 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant