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

• ChemBase ID: 236042
• Molecular Formular: C11H13FO3
• Molecular Mass: 212.2175232
• Monoisotopic Mass: 212.0848725
• SMILES: c1(c(ccc(c1)CCCC(=O)O)OC)F
• Canonical SMILES: COc1ccc(cc1F)CCCC(=O)O
• InChI: InChI=1S/C11H13FO3/c1-15-10-6-5-8(7-9(10)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
• InChIKey: QKWHNXWKHRRCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06810339
• PubChem SID: 164291952
• PubChem CID: 13662838

CALCULATED PROPERTIES

• Acid pKa: 3.781932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76551414
• LogD (pH = 7.4): -0.78542477
• Log P: 2.485162
• Molar Refractivity: 53.2472 cm^3
• Polarizability: 20.450886 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%