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| CAS No.: | 1194-65-6 |
|---|---|
| Name: | 2,6-Dichlorobenzonitrile |
| Molecular Structure: | |
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| Formula: | C7H3Cl2N |
| Molecular Weight: | 172.014 |
| Synonyms: | H 133;DBN (pesticide);Norosac;2,4-Dbn;DBN (the herbicide);Casoron G-10;EPA Pesticide Chemical Code 027401;2, 6-dichlorobenzonitrile;DU-Sprex;4-09-00-01006 (Beilstein Handbook Reference);Carsoron;benzonitrile, 2,6-dichloro-;Prefix D;2,6-Dichlorophenyl cyanide;Nia 5996;Casoron G-4;Decabane;Dyclomec;Code H 133;Niagara 5,996;Surfassol;Casoron gsr;Casaron;Casoron 133;Benzonitrile,2,6-dichloro-;2,6-Dichloro Benzonitrile;2,6-Dichlorbenzonitril [German]; |
| EINECS: | 214-787-5 |
| Density: | 1.4 g/cm3 |
| Melting Point: | 143-146 °C(lit.) |
| Boiling Point: | 279.2 °C at 760 mmHg |
| Flash Point: | 126.8 °C |
| Solubility: | insoluble in water. |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn, N, T, Xi
|
| Risk Codes: | 21-51/53 |
| Safety: | 36/37-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 23.79000 |
| LogP: | 2.86508 |
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Specification
This chemical is called 2,6-Dichlorobenzonitrile, and it's also named as Benzonitrile, 2,6-dichloro-. With the molecular formula of C7H3Cl2N, its classification codes are Agricultural Chemical; Herbicides; Mutation data; Pesticides; Tumor data. The CAS registry number of this chemical is 1194-65-6. Additionally, its product categories are Pharmaceutical Intermediates; Fine Chemical & Intermediates; Aromatic Nitriles; Nitriles. It can be used for optical recording and electronic recording material imaging agents and charge control agent, but also for some of the polymerization initiator.
Other characteristics of the 2,6-Dichlorobenzonitrile can be summarised as followings: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 77.63; (6)ACD/BCF (pH 7.4): 77.63; (7)ACD/KOC (pH 5.5): 784.29; (8)ACD/KOC (pH 7.4): 784.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 40.97 cm3; (15)Molar Volume: 122.4 cm3; (16)Polarizability: 16.24× 10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 126.8 °C; (20)Enthalpy of Vaporization: 51.79 kJ/mol; (21)Boiling Point: 279.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00406 mmHg at 25°C.
Production method of this chemical: The 2,6-Dichlorobenzonitrile could be obtained by the reactant of 2,6-dichloro-benzaldehyde-oxime. This reaction needs the reagent of TiCl3(OTf). The yield is 92 %. In addition, this reaction should be taken for 10 hours at 80 °C.
Uses of this chemical: The 2,6-Dichlorobenzonitrile could react with 2,2,2-trifluoro-ethanol; sodium salt to obtain the 2,6-di-(2,2,2-trifluoroethoxy)benzonitrile. This reaction needs the solvent of dimethylformamide. The yield is 54 %. The other condition is heating.
When you are using this chemical, please be cautious about it as the following: This chemcial is harmful in contact with skin. It's toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Please wear suitable protective clothing and gloves. Moreover, avoid releasing it to the environment and refer to special instructions / safety data sheets if you use it.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1c(Cl)cccc1Cl
2.InChI: InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
3.InChIKey: YOYAIZYFCNQIRF-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 681mg/kg (681mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 337, 1966. | |
| mammal (species unspecified) | LD50 | unreported | 1gm/kg (1000mg/kg) | "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 144, 1971. | |
| mouse | LD | skin | > 200mg/kg (200mg/kg) | SENSE ORGANS AND SPECIAL SENSES: DEVIATED NASAL SEPTUM: OLFACTION SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION | Neurotoxicology. Vol. 15, Pg. 287, 1994. |
| mouse | LD50 | intraperitoneal | 360mg/kg (360mg/kg) | Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. | |
| mouse | LD50 | oral | 2056mg/kg (2056mg/kg) | "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 73, 1976. | |
| rabbit | LD50 | oral | 270mg/kg (270mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LIVER: OTHER CHANGES | Food and Cosmetics Toxicology. Vol. 6, Pg. 261, 1968. |
| rabbit | LD50 | skin | 1350mg/kg (1350mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 177, 1973. | |
| rat | LD50 | oral | 2710mg/kg (2710mg/kg) | Residue Reviews. Vol. 10, Pg. 97, 1965. | |
| rat | LD50 | unreported | 500mg/kg (500mg/kg) | "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 145, 1971. |