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| CAS No.: | 10004-44-1 |
|---|---|
| Name: | Hymexazol |
| Article Data: | 33 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H5NO2 |
| Molecular Weight: | 99.0892 |
| Synonyms: | Butsid;3 (2H)-Isoxazolone, 5-methyl-;5-Methylisoxazol-3-ol;3-Isoxazolol, 5-methyl-;3(2H)-Isoxazolone, 5-methyl- (8CI)(9CI);Itachigarden;3-Hydroxy-5-methylisoxazole;F-319;3(2H)-Isoxazolone, 5-methyl-;Bucid;F 319 (fungicide);Hydroxyisoxazole;F 319;SF-6505;Hydroxyisoxazole (pesticide);Hymexazol [BSI:ISO];Isoxazole, 3-hydroxy-5-methyl-;Tachigaren;3(2H)-Isoxazolone,5-methyl-;5-Methyl-3-hydroxyisoxazole;5-methyloxazol-3-one;Bucide;5-Methylisoxazol-3(2H)-one; |
| EINECS: | 233-000-6 |
| Density: | 1.185 g/cm3 |
| Melting Point: | 80 °C |
| Boiling Point: | 363.6 °C at 760 mmHg |
| Flash Point: | 173.7 °C |
| Solubility: | 65,100 mg l-1 (20 °C) |
| Appearance: | White solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-41-52/53 |
| Safety: | 26-39-61 |
| PSA: | 46.00000 |
| LogP: | 0.27630 |
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- 110795-04-5
carboxamido-2 ethoxy-5 methyl-5 isoxazolone-3
- 10004-44-1
5-methyl-3(2H)isoxazolone
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol for 12h; Ambient temperature; |
- 930-22-3
epoxybutene
- 10004-44-1
5-methyl-3(2H)isoxazolone
- 1174758-37-2
2-((S)-hydroxymethylallyl)-5-methylisoxazol-3-one
| Conditions | Yield |
|---|---|
| Stage #1: 5-methyl-3(2H)isoxazolone With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; tetrabutylammomium bromide; (1R,2R)-(+)-1,2-diaminocyclohexane-N,N’-bis(2-diphenylphosphino-1-naphthoyl) In acetonitrile for 0.166667h; Inert atmosphere; Stage #2: epoxybutene In acetonitrile at 0℃; for 23h; Inert atmosphere; optical yield given as %ee; enantioselective reaction; | 77% |
- 10004-44-1
5-methyl-3(2H)isoxazolone
- 935-56-8
1-chloroadamantane
- 83610-15-5
2-(1-adamantyl)-5-methyl-2,3-dihydroisoxazol-3-one
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; triethylamine; aluminium trichloride 1.) Et2O, 5 h, room temp., 2.) CHCl3, room temp., 1 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With silver(l) oxide In N,N-dimethyl-formamide at 20℃; | |
| With silver(l) oxide In N,N-dimethyl-formamide at 20℃; for 2h; |
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Specification
The Hymexazol, with the cas registry number 10004-44-1, has the IUPAC name of 5-methyl-1,2-oxazol-3-one. This is a kind of white solid and is soluble in acetone, carbinol, ethanol, and then it is sensitive to light. Besides, its product categories are including Oxazoles, Isoxazoles & Benzoxazoles; Oxazole&Isoxazole; Heterocyclic Compounds; FUNGICIDE; Heterocycles; Oxazoles, Isoxazoles & Benzoxazoles.
The characteristics of this chemical are as below: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1.32; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 42.39; (8)ACD/KOC (pH 7.4): 42.39; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 23.22 cm3; (15)Molar Volume: 83.5 cm3; (16)Polarizability: 9.2× 10-24 cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.185 g/cm3; (19)Flash Point: 91.8 °C; (20)Enthalpy of Vaporization: 48.37 kJ/mol; (21)Boiling Point: 228.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0493 mmHg at 25°C; (23)Exact Mass: 99.032028; (24)MonoIsotopic Mass: 99.032028; (25)Topological Polar Surface Area: 38.3; (26)Heavy Atom Count: 7; (27)Formal Charge: 0; (28)Complexity: 128.
Production method of this chemical is as below: Tetrolohydroxamsaeure could react to produce Hymexazol, with the following condition: yield: 80%.
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Use of Ethylal: Ethylal could react with 2-iodo-benzoyl chloride to produce 3-(2-iodobenzoyloxy)-5-methylisoxazole, with the following condition: reagent: Et3N; solvent: benzene; reaction time: 1 hour; yield: 89%.
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As to its usage, it is widely used in many ways. It could be used as the systemicinsecticcide, seed disinfectant and has positive effect to the plant growth; It could cure the disease caused by fusarium, Pythium, Corticiumsalmonicolor and others, and has very good control efficiency in soil fungi, Fusarium spp., rhizoctonia, and damping-off fungi.
When you are using this chemical, please be very cautious, and then take some measures to protect yourself. Firstly, it is irritant and may cause inflammation to the skin or other mucous membranes. Then it has the risk of serious damage to eyes. Secondly, it is harmful and may cause damage to health. If swallowed, it will be very dangerous. Lastly, it is harmful to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should take the following instructions. Wear eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Then avoid releasing to the environment and refer to special instructions/safety data sheet.
Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=O)NO1
(2)InChI: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
(3)InChIKey: KGVPNLBXJKTABS-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| chicken | LD50 | oral | > 1gm/kg (1000mg/kg) | Pesticide Manual. Vol. 9, Pg. 481, 1991. | |
| mammal (species unspecified) | LC50 | inhalation | > 2gm/m3 (2000mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(5), Pg. 72, 1990. | |
| mouse | LD50 | intravenous | 445mg/kg (445mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| mouse | LD50 | oral | 1968mg/kg (1968mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C292, 1991. | |
| mouse | LD50 | skin | > 2gm/kg (2000mg/kg) | Japan Pesticide Information. Vol. (40), Pg. 32, 1982. | |
| mouse | LD50 | subcutaneous | 1167mg/kg (1167mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| rabbit | LD50 | oral | > 1gm/kg (1000mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| rat | LD50 | intravenous | > 1gm/kg (1000mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| rat | LD50 | oral | 3112mg/kg (3112mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 302, 1973. | |
| rat | LD50 | skin | > 10gm/kg (10000mg/kg) | Pesticide Manual. Vol. 9, Pg. 481, 1991. | |
| rat | LD50 | subcutaneous | 1884mg/kg (1884mg/kg) | Noyaku Kagaku. Pesticide Science. Vol. 2, Pg. 165, 1975. | |
| rat | LD50 | unreported | 2800mg/kg (2800mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 56(4), Pg. 53, 1991. |