hexadecafluorodecanedioic acid

• ChemBase ID: 8634
• Molecular Formular: C10H2F16O4
• Molecular Mass: 490.0949312
• Monoisotopic Mass: 489.96976006
• SMILES: C(=O)(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H2F16O4/c11-3(12,1(27)28)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2(29)30/h(H,27,28)(H,29,30)
• InChIKey: YPCSMEGZIYWAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecafluorodecanedioic acid
• IUPAC Traditional name: hexadecafluorodecanedioic acid
• Synonyms: Perfluorosebacic acid 95%; Hexadecafluorosebacic acid; Hexadecafluorosebacic acid; Perfluorodecanedioic acid; Perfluorosebacic acid; Hexadecafluorodecanedioic acid; 全氟癸二酸; 十六氟癸二酸

Database IDs

• CAS Number: 307-78-8
• MDL Number: MFCD00042365
• Beilstein Number: 1898292
• PubChem SID: 24865391; 160971941
• PubChem CID: 2733269

CALCULATED PROPERTIES

• Acid pKa: -5.486568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.717545
• LogD (pH = 7.4): -1.717545
• Log P: 5.34139
• Molar Refractivity: 51.7826 cm^3
• Polarizability: 21.010567 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 151-160 °C; 151-160 °C(lit.); 151-160°C; 158-160°C
• Boiling Point: 225°C/60mm
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (T); 96%
• Grade: purum
• Linear Formula: HOOC(CF2)8COOH

DETAILS

Sigma Aldrich - 406619

Packaging
5 g in glass bottle
Application
Reactant involved in:
• Studies of hydrogen peroxide disproportionation kinetics of manganese phenanthroline perfluorosebacato polymeric complex1
• Synthesis of cobalt phenanthroline perfluorosebacic acid complex2
• Reactions with zinc salt and phenanthroline3

Sigma Aldrich - 77296

Application
Reactant involved in:
• Studies of hydrogen peroxide disproportionation kinetics of manganese phenanthroline perfluorosebacato polymeric complex1
• Synthesis of cobalt phenanthroline perfluorosebacic acid complex2
• Reactions with zinc salt and phenanthroline3