3-iodoprop-1-ene

• ChemBase ID: 108939
• Molecular Formular: C3H5I
• Molecular Mass: 167.97627
• Monoisotopic Mass: 167.94359816
• SMILES: ICC=C
• Canonical SMILES: ICC=C
• InChI: InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2
• InChIKey: HFEHLDPGIKPNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodoprop-1-ene
• IUPAC Traditional name: 1-propene, 3-iodo-
• Synonyms: ALLYL IODIDE; 3-Iodo-1-propene; Allyl iodide; 3-iodoprop-1-ene; 3-碘-1-丙烯; 烯丙基碘

Database IDs

• CAS Number: 556-56-9
• EC Number: 209-130-4
• MDL Number: MFCD00001094
• Beilstein Number: 1697594
• Merck Index: 14294
• PubChem SID: 162094805; 24854295; 24845892
• PubChem CID: 11166

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1830375
• LogD (pH = 7.4): 2.1830375
• Log P: 2.1830375
• Molar Refractivity: 28.7072 cm^3
• Polarizability: 11.132487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 34°C; -99°C
• Boiling Point: 101-103°C; 102-103 °C(lit.)
• Flash Point: 16 °C; 18°C(64°F); 60.8 °F
• Density: 1.832; 1.837 g/mL at 25 °C(lit.)
• Refractive Index: 1.5540; n20/D 1.554; n20/D 1.554(lit.)
• Hydrophobicity(logP): 2.04

Safety Information

• Storage Warning: Light Sensitive
• RTECS: UD0450000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 1723; UN1723
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34
• Safety Statements: 7-16-26-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1723 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%; 97+%, stab. with copper; 98%
• Grade: technical
• Contains: copper as stabilizer; silver wool as stabilizer
• Linear Formula: CH2=CHCH2I

DETAILS

MP Biomedicals - 05209308

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 238325

Application
Reagent used with allylindium sesquiiodide in the cis-double allylation of cyclopropenes.1
Packaging
25, 100 g in glass bottle

REFERENCES

• Precursor, by reaction with In metal powder, of allylindium reagents which add to alkynes to give 1,4-dienes: J. Org. Chem., 62, 2318 (1997). Allylindiums add to cyclopropenes at the more substituted C atom to give allylcyclopropanes: Tetrahedron Lett., 39, 6317 (1998).