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| CAS No.: | 71626-11-4 |
|---|---|
| Name: | Benalaxyl |
| Molecular Structure: | |
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| Formula: | C20H23NO3 |
| Molecular Weight: | 325.408 |
| Synonyms: | Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-alaninate;EPA Pesticide Chemical Code 127001;Methyl N-phenylacetyl-N-2,6-xylyl-DL-alaninate;M 9834;methyl 2-[(2,6-dimethylphenyl)-(2-phenylacetyl)amino]propanoate;Alanine,N-(2,6-dimethylphenyl)-N-(phenylacetyl)-,methyl ester;Benalaxyl [BSI:ISO];Galben;N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-DL-alanine methyl ester;Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester, DL-;methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate;Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester, DL-;DL-Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester; |
| EINECS: | 275-728-7 |
| Density: | 1.131 g/cm3 |
| Melting Point: | 78-80 °C |
| Boiling Point: | 468.8 °C at 760 mmHg |
| Flash Point: | 237.3 °C |
| Solubility: | 28.6 mg l-1 (20 °C) |
| Appearance: | White powder |
| Hazard Symbols: |
 N
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| Risk Codes: | 50/53 |
| Safety: | 60-61 |
| Transport Information: | UN 3077 |
| PSA: | 46.61000 |
| LogP: | 3.44060 |
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Specification
The Benalaxyl, with the CAS registry number 71626-11-4 and EINECS registry number 275-728-7, has the systematic name of methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate. It belongs to the following product categories: Fungicide; A-BPesticides; Alpha sort; Amide structure Alphabetic; B; BA-BH; Fungicides; Pesticides & Metabolites. And the molecular formula of this chemical is C20H23NO3. What's more, it should be stored at 0-6°C.
The physical properties of Benalaxyl are as following: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 522.57; (6)ACD/BCF (pH 7.4): 522.62; (7)ACD/KOC (pH 5.5): 3070.69; (8)ACD/KOC (pH 7.4): 3071.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 94.99 cm3; (15)Molar Volume: 287.6 cm3; (16)Polarizability: 37.66×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.131 g/cm3; (19)Flash Point: 237.3 °C; (20)Enthalpy of Vaporization: 73.11 kJ/mol; (21)Boiling Point: 468.8 °C at 760 mmHg; (22)Vapour Pressure: 5.8E-09 mmHg at 25°C.
Preparation and uses of Benalaxyl: It can be prepared by 2,6-dimethyl amino methyl ester and phenyl chloride. And 2,6-dimethyl amino methyl ester can be obtained start from the reaction between methyl acetate and 2,6-dimethylaniline in the cyclohexane solution. Then the product becomes 2,6-dimethyl amino methyl ester via hydrogenated reduction in the presence of catalyst Raney's nickel, and this reaction need the pressure 20MPa, and the reaction time is 3 hours. In addition, Benalaxyl is often used as systemic fungicide to control phylophthora capsici and downy mildew of garpe.
You should be cautious while dealing with this chemical. It very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N(c1c(cccc1C)C)[C@H](C(=O)OC)C)Cc2ccccc2
(2)InChI: InChI=1/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1
(3)InChIKey: CJPQIRJHIZUAQP-INIZCTEOBS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| chicken | LD50 | oral | 4600mg/kg (4600mg/kg) | Proceedings-British Crop Protection Conference-Pests and Diseases. Vol. -, Pg. 11, 1981. | |
| duck | LD50 | oral | > 6gm/kg (6000mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A795, Pg. 1985, | |
| mouse | LD50 | oral | 680mg/kg (680mg/kg) | Pesticide Manual. Vol. 9, Pg. 51, 1991. | |
| quail | LD50 | oral | 3700mg/kg (3700mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A795, Pg. 1985, | |
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C150, 1991. | |
| rat | LC50 | inhalation | > 10gm/m3/4H (10000mg/m3) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A795, Pg. 1985, | |
| rat | LD50 | intraperitoneal | 1100mg/kg (1100mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A795, Pg. 1985, | |
| rat | LD50 | oral | 4200mg/kg (4200mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A795, Pg. 1985, | |
| rat | LD50 | skin | > 5gm/kg (5000mg/kg) | Pesticide Manual. Vol. 9, Pg. 51, 1991. |