1-iodohexane

• ChemBase ID: 79314
• Molecular Formular: C6H13I
• Molecular Mass: 212.07189
• Monoisotopic Mass: 212.00619842
• SMILES: ICCCCCC
• Canonical SMILES: CCCCCCI
• InChI: InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
• InChIKey: ANOOTOPTCJRUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodohexane
• IUPAC Traditional name: 1-iodohexane
• Synonyms: Hexyl iodide; 1-Iodohexane; 1-Iodohexane; n-HEXYL IODIDE; 1-Hexyl Iodide; 1-Iodo-n-hexane; NSC 9251; n-Hexyl Iodide; 己基碘; 1-碘己烷

Database IDs

• CAS Number: 638-45-9
• EC Number: 211-339-0
• MDL Number: MFCD00001102
• Beilstein Number: 505971
• PubChem SID: 162044077; 24854154
• PubChem CID: 12527

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.664824
• LogD (pH = 7.4): 3.664824
• Log P: 3.664824
• Molar Refractivity: 42.6201 cm^3
• Polarizability: 16.751045 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75°C
• Boiling Point: 179°C; 179-180 °C(lit.); 179-181°C
• Flash Point: 141.8 °F; 61 °C; 61°C(141°F)
• Density: 1.437; 1.437 g/mL at 25 °C(lit.)
• Refractive Index: 1.4920; n20/D 1.492(lit.)

Safety Information

• Storage Warning: Harmful/Heat Sensitive/Light Sensitive/Air Sensitive/Store under Nitrogen; Light Sensitive
• RTECS: MO3855000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53; 36/37/38; R:36/37/38
• Safety Statements: 26-36/37/39-61; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98%; 98%, stab. with copper
• Contains: copper as stabilizer
• Linear Formula: CH3(CH2)5I

DETAILS

MP Biomedicals - 05211561

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR2177

Stabilised with copper wire

Sigma Aldrich - 238287

Packaging
25, 100 g in glass bottle