tetradecafluorononanedioic acid

• ChemBase ID: 8141
• Molecular Formular: C9H2F14O4
• Molecular Mass: 440.0874248
• Monoisotopic Mass: 439.97295362
• SMILES: C(C(C(=O)O)(F)F)(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H2F14O4/c10-3(11,1(24)25)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2(26)27/h(H,24,25)(H,26,27)
• InChIKey: WRYSWXOLGMKBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecafluorononanedioic acid
• IUPAC Traditional name: tetradecafluorononanedioic acid
• Synonyms: Perfluoroazelaic acid; Perfluorononane-1,9-dioic acid, tech; Perfluorononanedioic acid; Perfluoroazelaic acid; Tetradecafluoroazelaic acid; 全氟壬二酸

Database IDs

• CAS Number: 23453-64-7
• MDL Number: MFCD00153274
• Beilstein Number: 3020403
• PubChem SID: 160971448
• PubChem CID: 2776030

CALCULATED PROPERTIES

• Acid pKa: -3.3150747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4181771
• LogD (pH = 7.4): -2.4181876
• Log P: 4.6407475
• Molar Refractivity: 47.1146 cm^3
• Polarizability: 19.097918 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215°C/60mm; 215°C/60mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%; tech. 90%