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| CAS No.: | 5579-93-1 |
|---|---|
| Name: | 3,5-DIIODO-4-PYRIDONE |
| Molecular Structure: | |
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| Formula: | C5H3I2NO |
| Molecular Weight: | 346.894 |
| Synonyms: | 4(1H)-Pyridone,3,5-diiodo- (6CI,7CI,8CI);3,5-Diiodo-4(1H)-pyridone;3,5-Diiodo-4-pyridone;DJP;Iopydon;Iopydone;NSC 135284; |
| EINECS: | 226-969-1 |
| Density: | 2.79 g/cm3 |
| Melting Point: | 321 °C (decomp) |
| Boiling Point: | 314.3 °C at 760 mmHg |
| Flash Point: | 143.9 °C |
| PSA: | 29.43000 |
| LogP: | 1.15550 |
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Specification
The 4(1H)-Pyridinone,3,5-diiodo-, with the CAS registry number 5579-93-1 and EINECS registry number 226-969-1, has the systematic name of 3,5-diiodopyridin-4(1H)-one. It belongs to the product category of Pyridine. And the molecular formula of the chemical is C5H3I2NO.
The characteristics of 4(1H)-Pyridinone,3,5-diiodo- are as followings: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.99; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 56.93; (8)ACD/KOC (pH 7.4): 37.77; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.78; (14)Molar Refractivity: 52.13 cm3; (15)Molar Volume: 124.1 cm3; (16)Polarizability: 20.66×10-24cm3; (17)Surface Tension: 65.5 dyne/cm; (18)Density: 2.79 g/cm3; (19)Flash Point: 143.9 °C; (20)Enthalpy of Vaporization: 55.54 kJ/mol; (21)Boiling Point: 314.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000471 mmHg at 25°C.
Preparation of 4(1H)-Pyridinone,3,5-diiodo-: This chemical can be prepared by pyridin-4-ol. The reaction will need reagent NaOH, I2 and sodium acetate trihydrate, and the menstruum H2O. The reaction time also need heating, and the yield is about 87%.
Uses of 4(1H)-Pyridinone,3,5-diiodo-: It can be used to produce 4-chloro-3,5-diiodo-pyridine. This reaction will need reagent phosphoryl chloride and phosphorus pentachloride. The reaction time is 16 hours with temperature of 100-110°C, and the yield is about 96%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: I/C1=C/N/C=C(/I)C1=O
(2)InChI: InChI=1/C5H3I2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
(3)InChIKey: FRPFEVLOFNAKBS-UHFFFAOYAQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02917, |