Benzonitrile,3-chloro-

The 3-Chlorobenzonitrile with CAS registry number of 766-84-7 is also known as Benzonitrile, m-chloro-. The IUPAC name and product name are the same. It belongs to product categories of Boron, Nitrile, Thio,& TM-Cpds; Halides; Aromatic Nitriles; Chlorine Compounds; Nitriles; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 212-172-6. In addition, the formula is C₇H₄ClN and the molecular weight is 137.57. This chemical is a white crystal and should be sealed in a ventilated and dry place.

Physical properties about 3-Chlorobenzonitrile are: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.35; (4)ACD/BCF (pH 5.5): 35.98; (5)ACD/BCF (pH 7.4): 35.98; (6)ACD/KOC (pH 5.5): 452.29; (7)ACD/KOC (pH 7.4): 452.29; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.563; (10)Molar Refractivity: 36.14 cm³; (11)Molar Volume: 111.2 cm³; (12)Surface Tension: 46.2 dyne/cm; (13)Density: 1.23 g/cm³; (14)Flash Point: 97.2 °C; (15)Enthalpy of Vaporization: 43.97 kJ/mol; (16)Boiling Point: 203.4 °C at 760 mmHg; (17)Vapour Pressure: 0.278 mmHg at 25 °C.

Preparation of 3-Chlorobenzonitrile: it is prepared by reaction of 3-chloro-benzamide. The reaction needs reagent 2-(trifluoroacetyloxy)pyridine and  solventacetonitrile and other condition of heating for 5 hours. The yield is about 77%.

Uses of 3-Chlorobenzonitrile: it is used as intermediate of medicine, pesticide and dye. It is used to produce 1-(m-chlorophenyl)pentan-1-one by reaction with butyllithium. The reaction occurs with reagent hexane and diethyl ether at ambient temperature. The yield is about 67%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes and harmful in contact with skin and if swallowed. During using it, do not breathe gas/fumes/vapour/spray and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC(=C1)Cl)C#N
2. InChI: InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
3. InChIKey: WBUOVKBZJOIOAE-UHFFFAOYSA-N

The toxicity data is as follows: