trifluoro(iodo)methane

• ChemBase ID: 8652
• Molecular Formular: CF3I
• Molecular Mass: 195.9103796
• Monoisotopic Mass: 195.89968266
• SMILES: IC(F)(F)F
• Canonical SMILES: FC(I)(F)F
• InChI: InChI=1S/CF3I/c2-1(3,4)5
• InChIKey: VPAYJEUHKVESSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(iodo)methane
• IUPAC Traditional name: trifluoroiodomethane
• Synonyms: Trifluoromethyl iodide; Trifluoromethyl iodide; Iodotrifluoromethane 99%; Trifluoroiodomethane; Iodotrifluoromethane; Monoiodotrifluoromethane; Perfluoromethyl iodide; Freon 13T1; Trifluoroiodomethane; 三氟甲基碘; 全氟甲基碘; 碘代三氟甲烷; 三氟碘甲烷

Database IDs

• CAS Number: 2314-97-8
• EC Number: 219-014-5
• MDL Number: MFCD00001060
• Beilstein Number: 1732740
• PubChem SID: 160971959; 24850061
• PubChem CID: 16843
• Chemspider ID: 15962
• Unique Ingredient Identifier: 42A379KB0U
• Wikipedia Title: Trifluoroiodomethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1758
• LogD (pH = 7.4): 2.1758
• Log P: 2.1758
• Molar Refractivity: 19.8487 cm^3
• Polarizability: 8.258384 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly in water
• Apperance: Colorless odorless gas; Gas, Packaged in cylinders
• Melting Point: <-78 °C(lit.); -110 °C
• Boiling Point: -22°C; -22.5 °C; -22.5 °C(lit.); -22.5°C; -22.5°C
• Flash Point: None; none°C
• Density: 2.36; 2.361; 2.5485 g/cm^3 at -78.5 °C; 2.3608 g/cm^3 at -32.5 °C
• Refractive Index: 1.3790
• Vapor Pressure: 541 kPa

Safety Information

• Storage Warning: Harmful; IRRITANT, GAS; Light Sensitive
• RTECS: PB6975000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1956; UN1956
• German water hazard class: 1
• Hazard Class: 2; 2.2
• Risk Statements: 68; R68
• Safety Statements: 36/37; S2, S36/37
• TSCA Listed: true; 是
• EU Index: 602-086-00-0
• GHS Pictograms: GHS04; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H280-H341; H341
• GHS Precautionary statements: P281; P281-P201-P308+P313-P405-P410+P403-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1956 2.2

Product Information

• Purity: ≥99.0% (GC); 97+%; 99%; 99.9%
• Grade: purum
• Empirical Formula (Hill Notation): CF3I

DETAILS

Apollo Scientific Ltd - PC7680

Cylinder - 1/4" NPT connection

Sigma Aldrich - 171441

Application
Reagent used in the rhodium-catalyzed α-trifluoromethylation of α,β-unsaturated ketones.1
Packaging
25, 100 g in Sure-Pac™
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.

Sigma Aldrich - 91860

Other Notes
Reagent used for the trifluoromethylation of various compounds; e.g. using copper or zinc powder in the presence of various catalysts 1,2
Packaging
Cylinder with net 25 g