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| CAS No.: | 77501-63-4 |
|---|---|
| Name: | Benzoicacid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-,2-ethoxy-1-methyl-2-oxoethyl ester |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C19H15ClF3NO7 |
| Molecular Weight: | 461.779 |
| Synonyms: | Cobra;Cobra (herbicide);PPG 844;Phoenix;Phoenix (herbicide);1-Ethoxy-1-oxo-2-propanyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;2-ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate; |
| EINECS: | N/A |
| Density: | 1.42 g/cm3 |
| Melting Point: | 43.9 - 45.5 degreesoC |
| Boiling Point: | 494 °C at 760 mmHg |
| Flash Point: | 252.6 °C |
| Solubility: | insoluble in water |
| Appearance: | Dark brown to tan solid |
| Hazard Symbols: | Xn,N |
| Risk Codes: | 21-51/53 |
| Safety: | 36/37-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 107.65000 |
| LogP: | 5.69090 |
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The Lactofen, with the CAS registry number 77501-63-4, has the systematic name of 1-ethoxy-1-oxopropan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate. And the molecular formula of this chemical is C19H15ClF3NO7. It is a complex ester of acifluorfen with the appearance of dark brown to tan solid, and it is available in solid form or as an emulsifiable concentrate under the trade name Cobra. What's more, it should be stored at 0-6°C.
The physical properties of Lactofen are as following: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.84; (4)ACD/LogD (pH 7.4): 4.84; (5)ACD/BCF (pH 5.5): 2807.58; (6)ACD/BCF (pH 7.4): 2807.58; (7)ACD/KOC (pH 5.5): 10230.83; (8)ACD/KOC (pH 7.4): 10230.83; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 107.65 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 101.15 cm3; (15)Molar Volume: 325.1 cm3; (16)Polarizability: 40.1×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 252.6 °C; (20)Enthalpy of Vaporization: 76.12 kJ/mol; (21)Boiling Point: 494 °C at 760 mmHg; (22)Vapour Pressure: 6.71E-10 mmHg at 25°C.
Preparation of Lactofen: Mix 2-4 -trifluoromethyl phenol and potassium carbonate with the shielding gas of nitrogen. Then react with 2- nitryl - 5- fluorobenzoic acid methyl ester, and gives diphenylethers compound. After hydrolyzation, it becomes acyl chloride, and reflux with 2-ethyl lactates for 6 hours, the product is obtained.
Uses of Lactofen: It is a nitrophenyl ether selective herbicide, and used in postemergence applications to certain crops which are resistant to its action. It is applied as a foliar spray, and commonly used for the control of broadleaved weeds in soybean, cereals, potatoes and peanuts. What's more, it may be combined with oil or fertilizer adjuvants and surfactants.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(ccc2Oc1cc(C(=O)OC(C(=O)OCC)C)c([N+]([O-])=O)cc1)C(F)(F)F
(2)InChI: InChI=1/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
(3)InChIKey: CONWAEURSVPLRM-UHFFFAOYAB
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C77, 1991. | |
| rat | LD50 | skin | 2gm/kg (2000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C77, 1991. |
