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

• ChemBase ID: 812295
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: CC(=O)OCc1cc(c(c(c1)F)F)OC
• Canonical SMILES: COc1cc(COC(=O)C)cc(c1F)F
• InChI: InChI=1S/C10H10F2O3/c1-6(13)15-5-7-3-8(11)10(12)9(4-7)14-2/h3-4H,5H2,1-2H3
• InChIKey: RODVJJIFPUESCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881190-53-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.774754
• LogD (pH = 7.4): 1.774754
• Log P: 1.774754
• Molar Refractivity: 48.9214 cm^3
• Polarizability: 18.66403 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%