(3,4-difluoro-5-hydroxyphenyl)methyl acetate

• ChemBase ID: 812296
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: CC(=O)OCc1cc(c(c(c1)F)F)O
• Canonical SMILES: CC(=O)OCc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C9H8F2O3/c1-5(12)14-4-6-2-7(10)9(11)8(13)3-6/h2-3,13H,4H2,1H3
• InChIKey: ZVEROEXSRUUUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluoro-5-hydroxyphenyl)methyl acetate
• IUPAC Traditional name: (3,4-difluoro-5-hydroxyphenyl)methyl acetate
• Synonyms: 4,5-DIFLUORO-3-HYDROXYBENZYL ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.439965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6239433
• LogD (pH = 7.4): 1.3506477
• Log P: 1.62886
• Molar Refractivity: 44.4391 cm^3
• Polarizability: 16.798422 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%