2-fluoro-4-(hexyloxy)benzoic acid

• ChemBase ID: 100058
• Molecular Formular: C13H17FO3
• Molecular Mass: 240.2706832
• Monoisotopic Mass: 240.11617262
• SMILES: OC(=O)c1c(cc(cc1)OCCCCCC)F
• Canonical SMILES: CCCCCCOc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C13H17FO3/c1-2-3-4-5-8-17-10-6-7-11(13(15)16)12(14)9-10/h6-7,9H,2-5,8H2,1H3,(H,15,16)
• InChIKey: BTUUAOLMGQMMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(hexyloxy)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(hexyloxy)benzoic acid
• Synonyms: 2-Fluoro-4-hexyloxybenzoic acid 97%

Database IDs

• MDL Number: MFCD00142915
• PubChem SID: 162086449
• PubChem CID: 2774477

CALCULATED PROPERTIES

• Acid pKa: 3.611662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9447889
• LogD (pH = 7.4): 0.4899614
• Log P: 3.8288958
• Molar Refractivity: 63.0694 cm^3
• Polarizability: 24.080029 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant