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

• ChemBase ID: 296854
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: CCOc1c(ccc(c1F)/C=C/C(=O)O)F
• Canonical SMILES: CCOc1c(F)ccc(c1F)/C=C/C(=O)O
• InChI: InChI=1S/C11H10F2O3/c1-2-16-11-8(12)5-3-7(10(11)13)4-6-9(14)15/h3-6H,2H2,1H3,(H,14,15)/b6-4+
• InChIKey: KEKXZPKFJIPTDE-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09258735
• PubChem SID: 180682385
• PubChem CID: 46737652

CALCULATED PROPERTIES

• Acid pKa: 3.53174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6594869
• LogD (pH = 7.4): -0.7450346
• Log P: 2.620627
• Molar Refractivity: 54.7045 cm^3
• Polarizability: 20.061012 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
• TSCA Listed: 否
• 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%