ethyl 3-(2,4-difluorophenyl)prop-2-enoate

• ChemBase ID: 99544
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: Fc1cc(ccc1/C=C/C(=O)OCC)F
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1F)F
• InChI: InChI=1S/C11H10F2O2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3
• InChIKey: CIDYGTPEQJOLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-difluorophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2,4-difluorophenyl)prop-2-enoate
• Synonyms: 2,4-Difluorocinnamic acid ethyl ester; Ethyl 2,4-difluorocinnamate

Database IDs

• MDL Number: MFCD03095005
• PubChem SID: 162085807
• PubChem CID: 17748196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1575255
• LogD (pH = 7.4): 3.1575255
• Log P: 3.1575255
• Molar Refractivity: 53.0104 cm^3
• Polarizability: 19.548126 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant