methyl 3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

• ChemBase ID: 96614
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: O(c1ccc(cc1)/C=C/C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H9F3O3/c1-16-10(15)7-4-8-2-5-9(6-3-8)17-11(12,13)14/h2-7H,1H3
• InChIKey: MIVYMUINRMQQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
• Synonyms: Methyl 3-[4-(trifluoromethoxy)phenyl]acrylate

Database IDs

• MDL Number: MFCD01571241
• PubChem SID: 162083263
• PubChem CID: 5709530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9464252
• LogD (pH = 7.4): 3.9464252
• Log P: 3.9464252
• Molar Refractivity: 50.8993 cm^3
• Polarizability: 20.22948 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable