2,3,5,6-tetrafluorophenyl 2-methylprop-2-enoate

• ChemBase ID: 99214
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: Fc1c(cc(c(c1OC(=O)C(=C)C)F)F)F
• Canonical SMILES: O=C(C(=C)C)Oc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C10H6F4O2/c1-4(2)10(15)16-9-7(13)5(11)3-6(12)8(9)14/h3H,1H2,2H3
• InChIKey: DDQNBJUNTSWDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorophenyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2,3,5,6-tetrafluorophenyl 2-methylprop-2-enoate
• Synonyms: 2,3,5,6-Tetrafluorophenyl 2-methylprop-2-enoate; 4H-Tetrafluorophenyl methacrylate

Database IDs

• CAS Number: 101156-31-4
• MDL Number: MFCD00129959
• PubChem SID: 162085504
• PubChem CID: 13587853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5364914
• LogD (pH = 7.4): 3.5364914
• Log P: 3.5364914
• Molar Refractivity: 47.0608 cm^3
• Polarizability: 17.37778 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C
• Density: 1.3

Safety Information

• Storage Warning: Irritant