2-(1,1,2,2-tetrafluoroethoxy)benzoic acid

• ChemBase ID: 99055
• Molecular Formular: C9H6F4O3
• Molecular Mass: 238.1357528
• Monoisotopic Mass: 238.02530693
• SMILES: O(c1c(cccc1)C(=O)O)C(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)O)(F)F)F
• InChI: InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)
• InChIKey: SKLLNTQHBPZMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
• IUPAC Traditional name: 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)benzoic acid; 2-(2H-Perfluoroethoxy)benzoic acid 98%

Database IDs

• CAS Number: 10008-97-6
• MDL Number: MFCD03094352
• PubChem SID: 162085352
• PubChem CID: 2778523

CALCULATED PROPERTIES

• Acid pKa: 3.5759711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86910206
• LogD (pH = 7.4): -0.5636426
• Log P: 2.787632
• Molar Refractivity: 44.9029 cm^3
• Polarizability: 16.570478 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant