1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane

• ChemBase ID: 7884
• Molecular Formular: C12F25I
• Molecular Mass: 745.99295
• Monoisotopic Mass: 745.8645535
• SMILES: C(C(C(C(C(C(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(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(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12F25I/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38
• InChIKey: WBYCUETVRCXUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane
• Synonyms: Perfluorododecyl iodide; Pentacosafluoro-1-iodododecane; 1-Iodoperfluorododecane; Perfluorododecyl iodide 97%; Perfluorododecyl iodide; 全氟十二烷基碘; 全氟碘代十二烷; 1-碘全氟十二烷

Database IDs

• CAS Number: 307-60-8
• EC Number: 206-205-3
• MDL Number: MFCD00001066
• Beilstein Number: 1718343
• PubChem SID: 160971191; 24855609
• PubChem CID: 67546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.5786
• LogD (pH = 7.4): 10.5786
• Log P: 10.5786
• Molar Refractivity: 72.5239 cm^3
• Polarizability: 29.292446 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °C; 95-98 °C(lit.); 99-101°C
• Boiling Point: 108-110 °C/18 mmHg(lit.); 108-110°C/18mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true
• 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: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CF3(CF2)11I

DETAILS

Sigma Aldrich - 257834

Packaging
1 g in glass bottle