ethyl (2E)-3-(4-fluorophenyl)prop-2-enoate

• ChemBase ID: 35926
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: C(=C\c1ccc(F)cc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C11H11FO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+
• InChIKey: UNAXNPTZJKKUGO-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-fluorophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-fluorophenyl)prop-2-enoate
• Synonyms: Ethyl (2E)-3-(4-fluorophenyl)acrylate

Database IDs

• CAS Number: 352-03-4
• MDL Number: MFCD02252625
• PubChem SID: 160999233
• PubChem CID: 5373059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0148234
• LogD (pH = 7.4): 3.0148234
• Log P: 3.0148234
• Molar Refractivity: 52.794 cm^3
• Polarizability: 19.79719 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false