1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-iodoheptane

• ChemBase ID: 11995
• Molecular Formular: C7H2F13I
• Molecular Mass: 459.9744916
• Monoisotopic Mass: 459.89936492
• SMILES: C(I)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ICC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H2F13I/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2
• InChIKey: GBDROMNKGSCMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-iodoheptane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-iodoheptane
• Synonyms: 1-Iodo-1H,1H-perfluoroheptane; 1-Iodo-1H,1H-perfluoroheptane 97%

Database IDs

• CAS Number: 212563-43-4
• MDL Number: MFCD00233026
• PubChem SID: 160975302
• PubChem CID: 2782379

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.525489
• LogD (pH = 7.4): 5.525489
• Log P: 5.525489
• Molar Refractivity: 48.599 cm^3
• Polarizability: 19.325975 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%