1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-iododecane

• ChemBase ID: 10336
• Molecular Formular: C10H3F18I
• Molecular Mass: 592.0065476
• Monoisotopic Mass: 591.89920606
• SMILES: C(C(C(C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: IC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H3F18I/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2(29)4(13,14)6(17,18)8(21,22)10(26,27)28/h2H,1H2
• InChIKey: ZDRHSXVFEQIXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-iododecane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-iododecane
• Synonyms: 1-Iodo-1,2-bis(perfluoro-n-butyl)ethane; 5H,6H,6H-5-Iodoperfluorodecane; 1-Iodo-1,2-bis(perfluoro-n-butyl)ethane 97%

Database IDs

• CAS Number: 53638-10-1
• MDL Number: MFCD00153197
• PubChem SID: 160973643
• PubChem CID: 2775154

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5998244
• LogD (pH = 7.4): 7.5998244
• Log P: 7.5998244
• Molar Refractivity: 62.7561 cm^3
• Polarizability: 24.903614 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 85.5°C/25mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%