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| CAS No.: | 1689-84-5 |
|---|---|
| Name: | Bromoxynil |
| Molecular Structure: | |
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| Formula: | C7H3Br2NO |
| Molecular Weight: | 276.915 |
| Synonyms: | 1-Cyano-3,5-dibromo-4-hydroxybenzene;2,6-Dibromo-4-cyanophenol;3,5-Dibromo-4-hydroxybenzonitrile;4-Cyano-2,6-dibromophenol;4-Hydroxy-3,5-dibromobenzonitrile;Brominal;Broxynil;Labuctril;Labuctril 25;ME 4 Brominal;Pardner;S 2132;Sabre;Toplan; |
| EINECS: | 216-882-7 |
| Density: | 2.24 g/cm3 |
| Melting Point: | 189-191 °C(lit.) |
| Boiling Point: | 265.6 °C at 760 mmHg |
| Flash Point: | 114.4 °C |
| Solubility: | water: 0.13 g/L (25 °C) |
| Appearance: | Off-white to salmon crystalline powder |
| Hazard Symbols: |
 T+, N
|
| Risk Codes: | 25-26-43-50/53-63 |
| Safety: | 27/28-36/37-45-60-61-63-28A |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 44.02000 |
| LogP: | 2.78888 |
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Analytical Methods
Specification
The Bromoxynil is an organic compound with the formula C7H3Br2NO. The IUPAC name of this chemical is 3,5-dibromo-4-hydroxybenzonitrile. With the CAS registry number 1689-84-5, it is also named as . The product's categories are Aromatic Nitriles; Pesticide Intermediate; Alphabetic; B; BI - BZPesticides & Metabolites; Herbicides;Nitriles; A-BAlphabetic; Alpha Sort; Pesticides & Metabolites. Besides, it is an off-white to salmon crystalline powder, which should be stored in a closed cool and dry place.
The Bromoxynil is a nitrile herbicide, which is distributed as a restricted use pesticide in toxicity class II (moderately toxic), and not available for homeowner use. It is used for post-emergent control of annual broadleaf weeds. It is especially effective in the control of weeds in cereal, corn, sorghum, onions, flax, mint, turf, and on non-cropland. It works by inhibiting photosynthesis.
Physical properties about Bromoxynil are: (1)ACD/LogP: 2.95; (2)ACD/LogD (pH 5.5): 2.16; (3)ACD/LogD (pH 7.4): 0.44; (4)ACD/BCF (pH 5.5): 16.59; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 154.59; (7)ACD/KOC (pH 7.4): 2.98; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 33.02 Å2; (12)Index of Refraction: 1.71; (13)Molar Refractivity: 48.29 cm3; (14)Molar Volume: 123.4 cm3; (15)Polarizability: 19.14×10-24cm3; (16)Surface Tension: 80.9 dyne/cm; (17)Density: 2.24 g/cm3; (18)Flash Point: 114.4 °C; (19)Enthalpy of Vaporization: 52.39 kJ/mol; (20)Boiling Point: 265.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00552 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dibromo-4-hydroxy-benzaldehyde. This reaction will need reagent nitroethane, sodium acetate, acetic acid. The reaction time is 4 hours by heating. The yield is about 87%.
Uses of Bromoxynil: it can be used to produce 8-(2,6-dibromo-4-cyanophenoxycarbonyl)octanoic acid at temperature of 60 °C. It will need reagent dicyclohexylcarbodiimide and solvent acetonitrile with reaction time of 2 hours. The yield is about 76%.
When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and very toxic by inhalation. After contact with skin, take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Besides, this chemical may cause sensitisation by skin contact. It is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and possible risk of impaired fertility. When you are using it, wear suitable protective clothing and gloves and avoid release to the environment. Refer to special instructions/safety data sheet. This material and its container must be disposed of as hazardous waste. In case of accident by inhalation: remove casualty to fresh air and keep at rest.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C#N)cc(Br)c1O
(2)InChI: InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
(3)InChIKey: UPMXNNIRAGDFEH-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
(5)Std. InChIKey: UPMXNNIRAGDFEH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 50mg/kg (50mg/kg) | Pesticide Manual. Vol. 9, Pg. 100, 1991. | |
| chicken | LD50 | oral | 240mg/kg (240mg/kg) | Pesticide Manual. Vol. 9, Pg. 100, 1991. | |
| dog | LD50 | oral | 100mg/kg (100mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A045, Pg. 1983, | |
| duck | LD50 | oral | 200mg/kg (200mg/kg) | Down to Earth. Vol. 35, Pg. 25, 1979. | |
| guinea pig | LD50 | oral | 63mg/kg (63mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 55, 1973. | |
| mammal (species unspecified) | LD50 | unreported | 190mg/kg (190mg/kg) | "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 150, 1971. | |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02212, | |
| mouse | LD50 | oral | 110mg/kg (110mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 55, 1973. | |
| rabbit | LD50 | oral | 260mg/kg (260mg/kg) | "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976. | |
| rabbit | LD50 | skin | 3660mg/kg (3660mg/kg) | Pesticide Manual. Vol. 9, Pg. 100, 1991. | |
| rat | LD50 | oral | 190mg/kg (190mg/kg) | World Review of Pest Control. Vol. 9, Pg. 119, 1970. | |
| rat | LD50 | skin | > 2mg/kg (2mg/kg) | Pesticide Manual. Vol. 9, Pg. 100, 1991. |