1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane

• ChemBase ID: 9341
• Molecular Formular: C8HF17
• Molecular Mass: 420.0663944
• Monoisotopic Mass: 419.98067977
• SMILES: 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
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8HF17/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H
• InChIKey: KBHBUUBXEQUIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorooctane
• Synonyms: 1H-Perfluorooctane; 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane; 1H-Perfluorooctane 98%; 1H-Perfluorooctane; 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-十七氟辛烷; 1H-全氟辛烷

Database IDs

• CAS Number: 335-65-9
• EC Number: 206-395-8
• MDL Number: MFCD00042109
• Beilstein Number: 1716856
• PubChem SID: 160972648; 24868731
• PubChem CID: 101652

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.796813
• LogD (pH = 7.4): 5.796813
• Log P: 5.796813
• Molar Refractivity: 39.9875 cm^3
• Polarizability: 16.091858 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 110-112°C; 118 °C(lit.)
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.758; 1.758 g/mL at 25 °C(lit.)
• Refractive Index: 1.3000; n20/D 1.300(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CF3(CF2)7H

DETAILS

Apollo Scientific Ltd - PC6140B

R. N. Haszeldine, J. Chem. Soc., 1953, 3761.

Sigma Aldrich - 452858

Packaging
1 g in glass bottle