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| CAS No.: | 1120-90-7 |
|---|---|
| Name: | 3-Iodopyridine |
| Article Data: | 35 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H4IN |
| Molecular Weight: | 204.998 |
| Synonyms: | 3-Pyridyl iodide;NSC 5076; |
| EINECS: | 214-322-6 |
| Density: | 1.957 g/cm3 |
| Melting Point: | 53-56 °C |
| Boiling Point: | 215.4 °C at 760 mmHg |
| Flash Point: | 84.1 °C |
| Appearance: | light beige crystalline powder |
| Hazard Symbols: |
 Xi, T
|
| Risk Codes: | 36/37/38-23/24/25 |
| Safety: | 26-36-45-36/37/39 |
| PSA: | 12.89000 |
| LogP: | 1.68620 |
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Specification
The IUPAC name of this chemical is 3-iodopyridine. With the CAS registry number 1120-90-7, it is also named as Pyridine, 3-iodo-. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Halides; Pyridines; Pyridine; Pyridines Derivates; Halopyridines; Iodopyridines; Heterocyclic Building Blocks. It is light beige crystalline powder which is light sensitive. Additionally, this chemical should be sealed in the container and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.62; (6)ACD/BCF (pH 7.4): 13.69; (7)ACD/KOC (pH 5.5): 225.32; (8)ACD/KOC (pH 7.4): 226.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 37.25 cm3; (14)Molar Volume: 104.7 cm3; (15)Polarizability: 14.76×10-24 cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Enthalpy of Vaporization: 43.33 kJ/mol; (18)Vapour Pressure: 0.217 mmHg at 25°C; (19)Exact Mass: 204.938842; (20)MonoIsotopic Mass: 204.938842; (21)Topological Polar Surface Area: 12.9; (22)Heavy Atom Count: 7; (23)Complexity: 56.
Preparation of 3-Iodopyridine: It can be obtained by pyridin-3-ylamine. This reaction needs reagents NO2, NaI and solvent acetonitrile at temperature of -20 °C. The reaction time is 10 hours. The yield is 72%.
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Uses of 3-Iodopyridine: It can react with N-allyl-phthalimide to get 2-(3-pyridin-3-yl-allyl)-isoindole-1,3-dione. This reaction needs reagents palladium acetate and triethylamine at temperature of 100 °C. The reaction time is 18 hours. The yield is 80%.
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When you are using this chemical, please be cautious about it as the following:
It is not only toxic by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:Ic1cccnc1
2. InChI:InChI=1/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H
3. InChIKey:XDELKSRGBLWMBA-UHFFFAOYAA