[2-(acetyloxy)-5-fluorophenyl]methyl acetate

• ChemBase ID: 94435
• Molecular Formular: C11H11FO4
• Molecular Mass: 226.2010432
• Monoisotopic Mass: 226.06413705
• SMILES: O(Cc1c(ccc(c1)F)OC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OCc1cc(F)ccc1OC(=O)C
• InChI: InChI=1S/C11H11FO4/c1-7(13)15-6-9-5-10(12)3-4-11(9)16-8(2)14/h3-5H,6H2,1-2H3
• InChIKey: SLARRTIBTVWHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-5-fluorophenyl]methyl acetate
• IUPAC Traditional name: [2-(acetyloxy)-5-fluorophenyl]methyl acetate
• Synonyms: 2-Acetoxy-5-fluorobenzylacetate 97%

Database IDs

• MDL Number: MFCD03844743
• PubChem SID: 162081089
• PubChem CID: 10751695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3969843
• LogD (pH = 7.4): 1.3969843
• Log P: 1.3969843
• Molar Refractivity: 53.3742 cm^3
• Polarizability: 20.825035 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant