3-iodooxetane

• ChemBase ID: 61722
• Molecular Formular: C3H5IO
• Molecular Mass: 183.97567
• Monoisotopic Mass: 183.93851278
• SMILES: O1CC(C1)I
• Canonical SMILES: IC1COC1
• InChI: InChI=1S/C3H5IO/c4-3-1-5-2-3/h3H,1-2H2
• InChIKey: KBEIFKMKVCDETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodooxetane
• IUPAC Traditional name: 3-iodooxetane
• Synonyms: 3-Iodo-oxetane; 3-Iodooxetane; 1,3-Epoxy-2-iodopropane; 3-Iodooxetane

Database IDs

• CAS Number: 26272-85-5
• MDL Number: MFCD08544403
• PubChem SID: 162027463
• PubChem CID: 13356686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.99697196
• LogD (pH = 7.4): 0.99697196
• Log P: 0.99697196
• Molar Refractivity: 28.4706 cm^3
• Polarizability: 11.540348 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165.9°C; 166°C
• Flash Point: 149 °F; 54°C(129°F); 65 °C
• Density: 2.090 g/mL at 25 °C; 2.14
• Refractive Index: n20/D 1.563

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C3H5IO

DETAILS

Sigma Aldrich - 731560

Packaging
500 mg in glass bottle