3-(3,5-difluoro-4-methoxyphenyl)propanoic acid

• ChemBase ID: 297014
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: COc1c(cc(cc1F)CCC(=O)O)F
• Canonical SMILES: COc1c(F)cc(cc1F)CCC(=O)O
• InChI: InChI=1S/C10H10F2O3/c1-15-10-7(11)4-6(5-8(10)12)2-3-9(13)14/h4-5H,2-3H2,1H3,(H,13,14)
• InChIKey: WOUCCZYVNXELFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
• Synonyms: 3-(3,5-Difluoro-4-methoxyphenyl)propionic acid, JRD; 3-(3,5-二氟-4-甲氧基苯基)丙酸, JRD

Database IDs

• MDL Number: MFCD09832373
• PubChem SID: 180682545
• PubChem CID: 14049930

CALCULATED PROPERTIES

• Acid pKa: 3.5141847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.205262
• LogD (pH = 7.4): -1.1878052
• Log P: 2.1832955
• Molar Refractivity: 48.8626 cm^3
• Polarizability: 18.441877 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%