4-butoxy-2-fluorobenzoic acid

• ChemBase ID: 99627
• Molecular Formular: C11H13FO3
• Molecular Mass: 212.2175232
• Monoisotopic Mass: 212.0848725
• SMILES: O(c1cc(c(cc1)C(=O)O)F)CCCC
• Canonical SMILES: CCCCOc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C11H13FO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: FDDUDQLEOGNYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-2-fluorobenzoic acid
• IUPAC Traditional name: 4-butoxy-2-fluorobenzoic acid
• Synonyms: 4-Butoxy-2-fluorobenzoic acid 97%

Database IDs

• MDL Number: MFCD00143273
• PubChem SID: 162085890
• PubChem CID: 2773434

CALCULATED PROPERTIES

• Acid pKa: 3.6116621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0556519
• LogD (pH = 7.4): -0.39917585
• Log P: 2.9397583
• Molar Refractivity: 53.8674 cm^3
• Polarizability: 20.425936 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant