3-(3-fluoro-2-methoxyphenyl)propanoic acid

• ChemBase ID: 296754
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: COc1c(cccc1F)CCC(=O)O
• Canonical SMILES: COc1c(CCC(=O)O)cccc1F
• InChI: InChI=1S/C10H11FO3/c1-14-10-7(5-6-9(12)13)3-2-4-8(10)11/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: JFYYVXMSIGWFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-fluoro-2-methoxyphenyl)propanoic acid
• Synonyms: 3-(3-Fluoro-2-methoxyphenyl)propionic acid, JRD; 3-(3-氟-2-甲氧基苯基)丙酸, JRD

Database IDs

• MDL Number: MFCD09999420
• PubChem SID: 180682285
• PubChem CID: 55251039

CALCULATED PROPERTIES

• Acid pKa: 3.8648443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4009964
• LogD (pH = 7.4): -1.1908054
• Log P: 2.0405934
• Molar Refractivity: 48.6462 cm^3
• Polarizability: 18.62829 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%