4-(acetyloxy)-2,3,5,6-tetrafluorobenzoic acid

• ChemBase ID: 98516
• Molecular Formular: C9H4F4O4
• Molecular Mass: 252.1192728
• Monoisotopic Mass: 252.00457149
• SMILES: Fc1c(c(c(c(c1C(=O)O)F)F)OC(=O)C)F
• Canonical SMILES: CC(=O)Oc1c(F)c(F)c(c(c1F)F)C(=O)O
• InChI: InChI=1S/C9H4F4O4/c1-2(14)17-8-6(12)4(10)3(9(15)16)5(11)7(8)13/h1H3,(H,15,16)
• InChIKey: WIGOHWGOTNDOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-2,3,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 4-(acetyloxy)-2,3,5,6-tetrafluorobenzoic acid
• Synonyms: 4-Acetoxy-2,3,5,6-tetrafluorobenzoic acid

Database IDs

• MDL Number: MFCD03094301
• PubChem SID: 162084934
• PubChem CID: 2737625

CALCULATED PROPERTIES

• Acid pKa: 2.0784326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3624122
• LogD (pH = 7.4): -1.7136188
• Log P: 1.8088975
• Molar Refractivity: 45.3122 cm^3
• Polarizability: 16.70238 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant