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1194-65-6

Basic Information
CAS No.: 1194-65-6
Name: 2,6-Dichlorobenzonitrile
Article Data: 112
Molecular Structure:
Molecular Structure of 1194-65-6 (2,6-Dichlorobenzonitrile)
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: HarmfulXn,DangerousN,ToxicT,IrritantXi
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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  • 2,6-Dichlorobenzonitrile

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    Product name: 2,6-Dichlorobenzonitrile CAS No.: 1194-65-6 Molecule Formula:C7H3Cl2N Molecule Weight:172.01 Purity: 99.0% Package: 25kg/drum Description:White crystalline powder Manufacture Standards:Enterprise Standard

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Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List. EPA Genetic Toxicology Program.

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.

The 2,6-Dichlorobenzonitrile could be obtained by the reactant of 2,6-dichloro-benzaldehyde-oxime

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.

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

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.

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