1,1,2,2-tetrafluoro-3-iodopropane

• ChemBase ID: 7037
• Molecular Formular: C3H3F4I
• Molecular Mass: 241.9540028
• Monoisotopic Mass: 241.92156098
• SMILES: C(I)C(F)(F)C(F)F
• Canonical SMILES: ICC(C(F)F)(F)F
• InChI: InChI=1S/C3H3F4I/c4-2(5)3(6,7)1-8/h2H,1H2
• InChIKey: VOUMUNAZCCDSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-3-iodopropane
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-3-iodopropane
• Synonyms: 1-Iodo-2,2,3,3-tetrafluoropropane; 2,2,3,3-Tetrafluoropropyl iodide; 3-Iodo-1,1,2,2-tetrafluoropropane 98%; 1,1,2,2-Tetrafluoro-3-iodopropane; 2,2,3,3-四氟碘代丙烷

Database IDs

• CAS Number: 679-87-8
• MDL Number: MFCD00019033
• PubChem SID: 160970344; 24870935
• PubChem CID: 542861

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2341573
• LogD (pH = 7.4): 2.2341573
• Log P: 2.2341573
• Molar Refractivity: 29.0373 cm^3
• Polarizability: 11.578128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C; 99 °C(lit.)
• Flash Point: none°C
• Density: 2.036; 2.117 g/mL at 25 °C(lit.)
• Refractive Index: 1.412; n20/D 1.414(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%
• Linear Formula: ICH2CF2CHF2

DETAILS

Sigma Aldrich - 473812

Packaging
1, 5 g in glass bottle