[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate

• ChemBase ID: 93321
• Molecular Formular: C12H11F3O2
• Molecular Mass: 244.2097496
• Monoisotopic Mass: 244.07111425
• SMILES: O(C(=O)C(=C)C)Cc1cccc(c1)C(F)(F)F
• Canonical SMILES: CC(=C)C(=O)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O2/c1-8(2)11(16)17-7-9-4-3-5-10(6-9)12(13,14)15/h3-6H,1,7H2,2H3
• InChIKey: VHAWQRNBVKZQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
• Synonyms: 3-(Trifluoromethyl)benzyl methacrylate

Database IDs

• MDL Number: MFCD00080745
• PubChem SID: 162080006
• PubChem CID: 2777464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9100468
• LogD (pH = 7.4): 3.9100468
• Log P: 3.9100468
• Molar Refractivity: 57.0039 cm^3
• Polarizability: 21.183731 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Keep Cold