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| CAS No.: | 638-45-9 |
|---|---|
| Name: | 1-Iodohexane |
| Article Data: | 54 |
| Molecular Structure: | |
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|
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| Formula: | C6H13I |
| Molecular Weight: | 212.074 |
| Synonyms: | 1-Hexyliodide;1-Iodo-n-hexane;1-Iodohexane;Hexyl iodide;NSC 9251;n-Hexyl iodide; |
| EINECS: | 211-339-0 |
| Density: | 1.437 |
| Melting Point: | -75°C |
| Boiling Point: | 181.2 °C at 760 mmHg |
| Flash Point: | 61.1 °C |
| Appearance: | Clear liquid. |
| Hazard Symbols: |
 Xn;  N
|
| Risk Codes: | 22-37/38-41-51/53 |
| Safety: | 26-36/37/39-61 |
| Transport Information: | UN 3082 9/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.00170 |
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Specification
The Hexane, 1-iodo-, with the CAS registry number 638-45-9 and EINECS registry number 211-339-0, has the systematic name of 1-iodohexane. It is a kind of clear colorless to light yellow liquid, and belongs to the product categories of Organics and Iodine Compounds. And the molecular formula of the chemical is C6H13I.
The characteristics of Hexane, 1-iodo- are as followings: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 844.77; (6)ACD/BCF (pH 7.4): 844.77; (7)ACD/KOC (pH 5.5): 4330.71; (8)ACD/KOC (pH 7.4): 4330.71; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 42.81 cm3; (15)Molar Volume: 146.4 cm3; (16)Polarizability: 16.97×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 1.448 g/cm3; (19)Flash Point: 61.1 °C; (20)Enthalpy of Vaporization: 40.04 kJ/mol; (21)Boiling Point: 181.2 °C at 760 mmHg; (22)Vapour Pressure: 1.17 mmHg at 25°C.
Preparation of Hexane, 1-iodo-: This chemical can be prepared by methanesulfonic acid hexyl ester. The reaction will need reagent NaI, and the menstruum tetrahydrofuran. The reaction time is 10 hours, and the yield is about 50%.
Uses of Hexane, 1-iodo-: It can react with ethoxyethyne to produce 1-ethoxy-oct-1-yne. This reaction will need reagent n-BuLi, and the menstruum hexane, hexamethylphosphoric acid triamide and tetrahydrofuran. The reaction temperature is -80-150°C, and the yield is about 86%.
You should be cautious while dealing with this chemical. It is harmful if swallowed, and irritates to eyes and respiratory system. It is also toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ICCCCCC
(2)InChI: InChI=1/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
(3)InChIKey: ANOOTOPTCJRUPK-UHFFFAOYAW