2,4-difluorophenyl acetate

• ChemBase ID: 95296
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O(c1ccc(cc1F)F)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
• InChIKey: SJMMFGNAJFFWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorophenyl acetate
• IUPAC Traditional name: 2,4-difluorophenyl acetate
• Synonyms: 1-Acetoxy-2,4-difluorobenzene; 2,4-Difluorophenyl acetate

Database IDs

• CAS Number: 36914-77-9
• MDL Number: MFCD00116503
• PubChem SID: 162081946
• PubChem CID: 2779528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8659106
• LogD (pH = 7.4): 1.8659106
• Log P: 1.8659106
• Molar Refractivity: 37.6232 cm^3
• Polarizability: 14.285048 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful