5-[4-(trifluoromethoxy)phenoxymethyl]furan-2-carboxylic acid

• ChemBase ID: 59698
• Molecular Formular: C13H9F3O5
• Molecular Mass: 302.2027696
• Monoisotopic Mass: 302.04020805
• SMILES: c1(oc(cc1)COc1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H9F3O5/c14-13(15,16)21-9-3-1-8(2-4-9)19-7-10-5-6-11(20-10)12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: ZYSHLIUHCYQCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethoxy)phenoxymethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[4-(trifluoromethoxy)phenoxymethyl]furan-2-carboxylic acid
• Synonyms: 5-((4-(trifluoromethoxy)phenoxy)methyl)furan-2-carboxylic acid; 5-{[4-(Trifluoromethoxy)phenoxy]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD12217890
• PubChem SID: 162064461
• PubChem CID: 39351861

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2498289
• LogD (pH = 7.4): 0.14935821
• Log P: 3.60899
• Molar Refractivity: 59.7287 cm^3
• Polarizability: 23.790464 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false