1,3-diiodopropane

• ChemBase ID: 89057
• Molecular Formular: C3H6I2
• Molecular Mass: 295.88868
• Monoisotopic Mass: 295.85589619
• SMILES: ICCCI
• Canonical SMILES: ICCCI
• InChI: InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2
• InChIKey: AAAXMNYUNVCMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diiodopropane
• IUPAC Traditional name: propane, 1,3-diiodo-
• Synonyms: Trimethylene diiodide; 1,3-Diiodopropane; 1,3-Diiodopropane; 三亚甲基二碘化物; 1,3-二碘丙烷

Database IDs

• CAS Number: 627-31-6
• EC Number: 210-993-4
• MDL Number: MFCD00001097
• Beilstein Number: 1731117
• PubChem SID: 24863774; 162075943; 24854302
• PubChem CID: 12314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7920103
• LogD (pH = 7.4): 2.7920103
• Log P: 2.7920103
• Molar Refractivity: 41.9854 cm^3
• Polarizability: 16.861423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C
• Boiling Point: 111-113 °C/31 mmHg(lit.); 111-113°C/13mm; 224°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 2.565; 2.576; 2.576 g/mL at 25 °C(lit.)
• Refractive Index: 1.6415; 1.6420; n20/D 1.642; n20/D 1.642(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• RTECS: TY1080000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98+%, stab. with copper; 99%
• Grade: purum
• Contains: copper as stabilizer; copper turnings as stabilizer
• Linear Formula: I(CH2)3I

DETAILS

Apollo Scientific Ltd - OR4510

Stabilised with copper wire

Sigma Aldrich - 238414

Packaging
25, 100 g in glass bottle