4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid

• ChemBase ID: 99016
• Molecular Formular: C9H5F13O2
• Molecular Mass: 392.1140416
• Monoisotopic Mass: 392.00819626
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
• InChIKey: AAEJJSZYNKXKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoic acid
• Synonyms: 2H,2H,3H,3H-Perfluorononanoic acid; 2H,2H,3H,3H-Perfluorononanoic acid; 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoic acid; 2H,2H,3H,3H-全氟壬酸; 4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬酸

Database IDs

• CAS Number: 27854-30-4
• MDL Number: MFCD00077579
• PubChem SID: 162085318; 24858297
• PubChem CID: 2776244

CALCULATED PROPERTIES

• Acid pKa: -0.82967556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8760102
• LogD (pH = 7.4): 0.8753316
• Log P: 4.4047904
• Molar Refractivity: 46.4085 cm^3
• Polarizability: 17.958796 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C
• Boiling Point: 117-119°C/10mm

Safety Information

• Storage Warning: Corrosive/Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥96.0% (GC)
• Empirical Formula (Hill Notation): C9H5F13O2

DETAILS

Sigma Aldrich - 30313

Packaging
1 g in poly tube
5 g in poly bottle