ethyl 2-pentafluorophenoxyacetate

• ChemBase ID: 99186
• Molecular Formular: C10H7F5O3
• Molecular Mass: 270.152796
• Monoisotopic Mass: 270.03153518
• SMILES: Fc1c(c(c(c(c1F)F)OCC(=O)OCC)F)F
• Canonical SMILES: CCOC(=O)COc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H7F5O3/c1-2-17-4(16)3-18-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
• InChIKey: JWZNQDDCDHKEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-pentafluorophenoxyacetate
• IUPAC Traditional name: ethyl 2-pentafluorophenoxyacetate
• Synonyms: Ethyl (pentafluorophenoxy)acetate; Ethyl (perfluorophenoxy)acetate

Database IDs

• CAS Number: 14742-37-1
• PubChem SID: 162085476
• PubChem CID: 4513854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5097694
• LogD (pH = 7.4): 2.5097694
• Log P: 2.5097694
• Molar Refractivity: 49.2055 cm^3
• Polarizability: 18.394009 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100°C
• Density: 1.4

Safety Information

• Storage Warning: Irritant