4-(decyloxy)-2-fluorobenzoic acid

• ChemBase ID: 94663
• Molecular Formular: C17H25FO3
• Molecular Mass: 296.3770032
• Monoisotopic Mass: 296.17877288
• SMILES: O(c1cc(c(cc1)C(=O)O)F)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C17H25FO3/c1-2-3-4-5-6-7-8-9-12-21-14-10-11-15(17(19)20)16(18)13-14/h10-11,13H,2-9,12H2,1H3,(H,19,20)
• InChIKey: KGDJHFSYERDQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(decyloxy)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(decyloxy)-2-fluorobenzoic acid
• Synonyms: 4-Decyloxy-2-fluorobenzoic acid 93%

Database IDs

• CAS Number: 106316-02-3
• MDL Number: MFCD00143306
• PubChem SID: 162081317
• PubChem CID: 2736751

CALCULATED PROPERTIES

• Acid pKa: 3.611662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7230637
• LogD (pH = 7.4): 2.268236
• Log P: 5.6071706
• Molar Refractivity: 81.4734 cm^3
• Polarizability: 31.412209 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant