methyl 3-[4-(trifluoromethyl)benzoyloxy]prop-2-enoate

• ChemBase ID: 41422
• Molecular Formular: C12H9F3O4
• Molecular Mass: 274.1926696
• Monoisotopic Mass: 274.04529343
• SMILES: C(=C\OC(=O)c1ccc(cc1)C(F)(F)F)/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/OC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3O4/c1-18-10(16)6-7-19-11(17)8-2-4-9(5-3-8)12(13,14)15/h2-7H,1H3/b7-6+
• InChIKey: PCVMIBKJGDEZEK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(trifluoromethyl)benzoyloxy]prop-2-enoate; methyl (2E)-3-[(E)-4-(trifluoromethyl)benzoyloxy]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-(trifluoromethyl)benzoyloxy]prop-2-enoate; methyl (2E)-3-[(E)-4-(trifluoromethyl)benzoyloxy]prop-2-enoate
• Synonyms: 3-Methoxy-3-oxo-1-propenyl 4-(trifluoromethyl)benzenecarboxylate; 3-Methoxy-3-oxo-1-propenyl 4-(trifluoromethyl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD03001265
• PubChem SID: 162046185
• PubChem CID: 5709641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1646113
• LogD (pH = 7.4): 3.1646113
• Log P: 3.1646113
• Molar Refractivity: 59.8339 cm^3
• Polarizability: 22.129593 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%