3-(4-ethoxy-3,5-difluorophenyl)propanoic acid

• ChemBase ID: 297106
• Molecular Formular: C11H12F2O3
• Molecular Mass: 230.2079864
• Monoisotopic Mass: 230.07545068
• SMILES: CCOc1c(cc(cc1F)CCC(=O)O)F
• Canonical SMILES: CCOc1c(F)cc(cc1F)CCC(=O)O
• InChI: InChI=1S/C11H12F2O3/c1-2-16-11-8(12)5-7(6-9(11)13)3-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)
• InChIKey: HYZUKNOCIQODQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxy-3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxy-3,5-difluorophenyl)propanoic acid
• Synonyms: 3-(4-Ethoxy-3,5-difluorophenyl)propionic acid, JRD; 3-(4-乙氧基-3,5-二氟苯基)丙酸, JRD

Database IDs

• MDL Number: MFCD11519343
• PubChem SID: 180682637
• PubChem CID: 57361168

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.84279877
• Log P: 2.5401034
• Molar Refractivity: 53.6112 cm^3
• Polarizability: 20.247091 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4743013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52373636

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%