3-fluoro-4-(octyloxy)benzoic acid

• ChemBase ID: 7530
• Molecular Formular: C15H21FO3
• Molecular Mass: 268.3238432
• Monoisotopic Mass: 268.14747275
• SMILES: c1c(c(cc(c1)C(=O)O)F)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C15H21FO3/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
• InChIKey: SQVFTDZEUGEJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(octyloxy)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(octyloxy)benzoic acid
• Synonyms: 3-Fluoro-4-n-octyloxybenzoic acid

Database IDs

• CAS Number: 326-78-3
• MDL Number: MFCD00191649
• PubChem SID: 160970837
• PubChem CID: 593523

CALCULATED PROPERTIES

• Acid pKa: 4.0617013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2676923
• LogD (pH = 7.4): 1.5954156
• Log P: 4.718033
• Molar Refractivity: 72.2714 cm^3
• Polarizability: 27.742044 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false