undecafluorohexanoic acid

• ChemBase ID: 8368
• Molecular Formular: C6HF11O2
• Molecular Mass: 314.0533752
• Monoisotopic Mass: 313.98008969
• SMILES: C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
• InChIKey: PXUULQAPEKKVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecafluorohexanoic acid
• IUPAC Traditional name: undecafluorohexanoic acid
• Synonyms: PFHA; Perfluorocaproic acid; Perfluorohexanoic acid; Undecafluorohexanoic acid; Perfluorohexanoic acid; 全氟己酸; 十一氟己酸

Database IDs

• CAS Number: 307-24-4
• EC Number: 206-196-6
• MDL Number: MFCD00198040
• Beilstein Number: 1805852
• PubChem SID: 160971675; 24857573
• PubChem CID: 67542

CALCULATED PROPERTIES

• Acid pKa: -0.77681065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18286228
• LogD (pH = 7.4): 0.18209596
• Log P: 3.7115538
• Molar Refractivity: 32.3259 cm^3
• Polarizability: 12.882016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157°C
• Density: 1.759 g/mL at 20 °C(lit.); 1.762
• Refractive Index: 1.298

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Toxic
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥97.0% (T); 98%
• Linear Formula: CF3(CF2)4COOH

DETAILS

Sigma Aldrich - 29226

Packaging
5 mL in glass bottle