(2E)-3-(4-ethoxy-3,5-difluorophenyl)prop-2-enoic acid

• ChemBase ID: 297074
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: CCOc1c(cc(cc1F)/C=C/C(=O)O)F
• Canonical SMILES: CCOc1c(F)cc(cc1F)/C=C/C(=O)O
• InChI: InChI=1S/C11H10F2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h3-6H,2H2,1H3,(H,14,15)/b4-3+
• InChIKey: WBJLFLHSNKNHCG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-ethoxy-3,5-difluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-ethoxy-3,5-difluorophenyl)prop-2-enoic acid
• Synonyms: 4-Ethoxy-3,5-difluorocinnamic acid, JRD; 4-乙氧基-3,5-二氟肉桂酸, JRD

Database IDs

• MDL Number: MFCD09258693
• PubChem SID: 180682605
• PubChem CID: 46737613

CALCULATED PROPERTIES

• Acid pKa: 3.314344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45139247
• LogD (pH = 7.4): -0.80239636
• Log P: 2.620627
• Molar Refractivity: 54.7045 cm^3
• Polarizability: 20.05918 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%