1,1,1,2,2,3,3-heptafluoro-5-iodopentane

• ChemBase ID: 6488
• Molecular Formular: C5H4F7I
• Molecular Mass: 323.9785524
• Monoisotopic Mass: 323.92459567
• SMILES: C(C(C(CCI)(F)F)(F)F)(F)(F)F
• Canonical SMILES: ICCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H4F7I/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2H2
• InChIKey: TZNRRNKRZXHADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-5-iodopentane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-5-iodopentane
• Synonyms: 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane; 1H,1H,2H,2H-Perfluoropentyl iodide; 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane; 2-(Perfluoropropyl)ethyl iodide; 1-Iodo-2-(perfluoropropyl)ethane; 1,1,1,2,2,3,3-Heptafluoro-5-iodopentane 94%; 1H,1H,2H,2H-全氟戊基碘; 七氟-5-碘戊烷

Database IDs

• CAS Number: 1513-88-8
• MDL Number: MFCD00155834
• PubChem SID: 24878607; 160969795
• PubChem CID: 109697

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0784726
• LogD (pH = 7.4): 4.0784726
• Log P: 4.0784726
• Molar Refractivity: 38.7824 cm^3
• Polarizability: 15.227708 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/200mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥94% (GC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C5H4F7I

DETAILS

Sigma Aldrich - 54248

Packaging
5 g in glass bottle