3-(4-fluoro-3-methoxyphenyl)propanoic acid

• ChemBase ID: 297224
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: Fc1c(cc(cc1)CCC(=O)O)OC
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1F
• InChI: InChI=1S/C10H11FO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: ANPCCWWNYXSFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluoro-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-fluoro-3-methoxyphenyl)propanoic acid
• Synonyms: 3-(4-Fluoro-3-methoxyphenyl)propionic acid

Database IDs

• CAS Number: 864960-96-3
• MDL Number: MFCD11655589
• PubChem SID: 180682755
• PubChem CID: 21098606

CALCULATED PROPERTIES

• Acid pKa: 3.8632286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39943746
• LogD (pH = 7.4): -1.1916069
• Log P: 2.0405934
• Molar Refractivity: 48.6462 cm^3
• Polarizability: 18.628181 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%