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

• ChemBase ID: 97055
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: FC(c1cccc(c1)COC(=O)C=C)(F)F
• Canonical SMILES: C=CC(=O)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c1-2-10(15)16-7-8-4-3-5-9(6-8)11(12,13)14/h2-6H,1,7H2
• InChIKey: ZVVBHXGKXLHUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00080744
• PubChem SID: 162083682
• PubChem CID: 2777443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5144963
• LogD (pH = 7.4): 3.5144963
• Log P: 3.5144963
• Molar Refractivity: 52.6468 cm^3
• Polarizability: 19.37911 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant