Hymexazol(CAS No. 10004-44-1)

Hymexazol C4H5NO2 (cas 10004-44-1) Molecular Structure

10004-44-1 Structure

Identification and Related Records

【Name】
Hymexazol
【CAS Registry number】
10004-44-1
【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(EC#)】
233-000-6
【Molecular Formula】
C4H5NO2 (Products with the same molecular formula)
【Molecular Weight】
99.09
【Inchi】
InChI=1/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
【Canonical SMILES】
CC1=CC(=O)NO1
【MOL File】
10004-44-1.mol

Chemical and Physical Properties

【Appearance】
white to red crystalline powder
【Density】
1.185 g/cm3
【Melting Point】
86 - 87 C
【Boiling Point】
228.2 oC at 760 mmHg
【Vapour】
0.0493mmHg at 25°C
【Refractive Index】
1.467
【Flash Point】
91.8 oC
【Storage temp】
?70°C
【Computed Properties】
Molecular Weight:99.088 [g/mol]
Molecular Formula:C4H5NO2
XLogP3-AA:0.1
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:99.032028
MonoIsotopic Mass:99.032028
Topological Polar Surface Area:38.3
Heavy Atom Count:7
Formal Charge:0
Complexity:128
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi;Xn
【Risk Statements】
R22
【Safety Statements 】
26-39-61
【Safety】
Moderately toxic by ingestion, subcutaneous and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
【Sensitive】
Light Sensitive
【Transport】
OTH
【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%.

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%.

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.

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