heptadecafluorononanoic acid

• ChemBase ID: 98798
• Molecular Formular: C9HF17O2
• Molecular Mass: 464.0758944
• Monoisotopic Mass: 463.97050901
• SMILES: FC(F)(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
• InChIKey: UZUFPBIDKMEQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecafluorononanoic acid
• IUPAC Traditional name: perfluorononanoic acid
• Synonyms: Heptadecafluorononanoic acid; Perfluorononanoic acid; Perfluorononanoic acid; Perfluorononanoic acid 98%; Heptadecafluorononanoic acid; n-Heptadecafluorononanoic acid; 全氟壬酸; 十七氟壬酸; 全氟壬酸; 十七氟壬酸

Database IDs

• CAS Number: 375-95-1
• EC Number: 206-801-3
• MDL Number: MFCD00039605
• Beilstein Number: 1897287
• PubChem SID: 162085163; 24864596; 24887173
• PubChem CID: 67821

CALCULATED PROPERTIES

• Acid pKa: -6.5058527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2840142
• LogD (pH = 7.4): 2.2840142
• Log P: 5.813482
• Molar Refractivity: 46.3299 cm^3
• Polarizability: 18.633137 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.); 63-68°C; 65-68°C
• Boiling Point: 218°C/740mm; 218°C
• Flash Point: None; none°C

Safety Information

• Storage Warning: Corrosive/Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: CF3(CF2)7COOH

DETAILS

Sigma Aldrich - 394459

Packaging
5, 25 g in glass bottle