1-iodooctane

• ChemBase ID: 92005
• Molecular Formular: C8H17I
• Molecular Mass: 240.12505
• Monoisotopic Mass: 240.03749854
• SMILES: ICCCCCCCC
• Canonical SMILES: CCCCCCCCI
• InChI: InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChIKey: UWLHSHAHTBJTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodooctane
• IUPAC Traditional name: 1-iodooctane
• Synonyms: 1-Iodooctane; Octyl iodide; Octyl iodide; 1-Iodooctane; 1-IODOOCTANE; n-Octyl iodide; 辛基碘; 1-碘辛烷

Database IDs

• CAS Number: 629-27-6
• EC Number: 211-084-5
• MDL Number: MFCD00001105
• Beilstein Number: 1697479
• PubChem SID: 162078703; 24881007; 24854155
• PubChem CID: 12380

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5539613
• LogD (pH = 7.4): 4.5539613
• Log P: 4.5539613
• Molar Refractivity: 51.8221 cm^3
• Polarizability: 20.366808 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -46 to -45°C; -46°C; -46--45 °C(lit.)
• Boiling Point: 225-226 °C(lit.); 225-226°C; 225-226°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 95°C(203°F)
• Density: 1.325; 1.33 g/mL at 25 °C(lit.); 1.330
• Refractive Index: 1.4878; n20/D 1.4878(lit.); n20/D 1.488

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• RTECS: RG9700100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-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: ≥97.0% (GC); 98%; 98+%, stab. with copper
• Grade: purum
• Contains: copper as stabilizer; silver wool as stabilizer
• Linear Formula: CH3(CH2)7I

DETAILS

MP Biomedicals - 05201557

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR8222

Stabilised with copper

Sigma Aldrich - 238295

Packaging
25, 100 g in glass bottle