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2,5-Dichlorobenzonitrile

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Name

2,5-Dichlorobenzonitrile

EINECS 244-518-7
CAS No. 21663-61-6 Density 1.4 g/cm3
PSA 23.79000 LogP 2.86508
Solubility N/A Melting Point 128-132 °C(lit.)
Formula C7H3Cl2N Boiling Point 247.6 °C at 760 mmHg
Molecular Weight 172.014 Flash Point 103.9 °C
Transport Information N/A Appearance off-white crystal
Safety 36/37/38-20/21/22 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 21663-61-6 (2,5-Dichlorobenzonitrile) Hazard Symbols IrritantXi,ToxicT,HarmfulXn
Synonyms

NSC 166361;2,5-Dichlorobenzoyl cyanide;

Article Data 9

2,5-Dichlorobenzonitrile Specification

The IUPAC name of this chemical is 2,5-dichlorobenzonitrile. With the CAS registry number 21663-61-6 and EINECS 244-518-7, it is also named as Benzonitrile, 2,5-dichloro-. The product's categories are Aromatic Nitriles; Chlorine Compounds; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. What's more, the formula is C7H3Cl2N and the molecular weigth is 172.01. In addition, this chemical is used as new pesticide intermediate. Besides, it should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 84.59; (6)ACD/BCF (pH 7.4): 84.59; (7)ACD/KOC (pH 5.5): 834.06; (8)ACD/KOC (pH 7.4): 834.06; (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: 16.24×10-24 cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 103.9 °C; (20)Enthalpy of Vaporization: 48.48 kJ/mol; (21)Boiling Point: 247.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0254 mmHg at 25°C.

Uses of 2,5-Dichlorobenzonitrile: It can react with 2,2,2-trifluoro-ethanol to get 5-chloro-2-(2,2,2-trifluoroethoxy)nitrobenzene. This reaction needs reagent sodium hydride and solvent dimethylformamide at temperature of 150 °C. The reaction time is 15 hours. The yield is 63%.

2,5-Dichlorobenzonitrile can react with 2,2,2-trifluoro-ethanol to get 5-chloro-2-(2,2,2-trifluoroethoxy)nitrobenzene

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:N#Cc1cc(Cl)ccc1Cl
2. InChI:InChI=1/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
3. InChIKey:LNGWRTKJZCBXGT-UHFFFAOYAM

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