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

• ChemBase ID: 252172
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: c1(c(ccc(c1)CCC(=O)O)OC)F
• Canonical SMILES: COc1ccc(cc1F)CCC(=O)O
• InChI: InChI=1S/C10H11FO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: KBFWVRMLCVYIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69888-90-0
• MDL Number: MFCD06823839
• PubChem SID: 164308082
• PubChem CID: 3017966

CALCULATED PROPERTIES

• Acid pKa: 3.8630133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39922974
• LogD (pH = 7.4): -1.1917136
• Log P: 2.0405934
• Molar Refractivity: 48.6462 cm^3
• Polarizability: 18.628149 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.905

Product Information

• Purity: 95%