1,1,1-trifluoro-3-iodopropane

• ChemBase ID: 7016
• Molecular Formular: C3H4F3I
• Molecular Mass: 223.9635396
• Monoisotopic Mass: 223.93098279
• SMILES: C(I)CC(F)(F)F
• Canonical SMILES: ICCC(F)(F)F
• InChI: InChI=1S/C3H4F3I/c4-3(5,6)1-2-7/h1-2H2
• InChIKey: ULIYQAUQKZDZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodopropane
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodopropane
• Synonyms: 1,1,1-Trifluoro-3-iodopropane; 3-Iodo-1,1,1-trifluoropropane; 3,3,3-Trifluoropropyl iodide; 1-Iodo-3,3,3-trifluoropropane 98%; 1-Iodo-3,3,3-trifluoropropane; 1,1,1-三氟-3-碘丙烷

Database IDs

• CAS Number: 460-37-7
• EC Number: 000-000-0
• MDL Number: MFCD00038531
• Beilstein Number: 1698182
• PubChem SID: 160970323; 24870936
• PubChem CID: 156165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4445903
• LogD (pH = 7.4): 2.4445903
• Log P: 2.4445903
• Molar Refractivity: 29.4464 cm^3
• Polarizability: 11.481662 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C(lit.); 89-90°C; 90°C
• Flash Point: 113 °C; 235.4 °F; None; none°C
• Density: 1.911; 1.911 g/mL at 25 °C(lit.)
• Refractive Index: 1.42; 1.4200; 1.4220; n20/D 1.42(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: ICH2CH2CF3

DETAILS

Sigma Aldrich - 473820

Application
Used in a study of the quarternization of pyrazine, pyridazine, and pyrimidine.2
Packaging
1, 5 g in glass bottle
General description
Formation of polyfluoroalkylimidazolium salts.1