4-fluoro-3-propylbenzoic acid

• ChemBase ID: 289929
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: O=C(O)c1ccc(F)c(CCC)c1
• Canonical SMILES: CCCc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C10H11FO2/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h4-6H,2-3H2,1H3,(H,12,13)
• InChIKey: CWGCZLDQVNFBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-propylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-propylbenzoic acid
• Synonyms: 4-Fluoro-3-propylbenzoic acid

Database IDs

• CAS Number: 445018-80-4
• PubChem SID: 180675460
• PubChem CID: 11745258

CALCULATED PROPERTIES

• Acid pKa: 4.2179832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8744084
• LogD (pH = 7.4): 0.15494929
• Log P: 3.1760893
• Molar Refractivity: 47.7738 cm^3
• Polarizability: 17.800571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%