The Benzonitrile,4-chloro-3-nitro- with the CAS number 939-80-0 is also called 2-Chloro-5-cyanonitrobenzene. Both the systematic name and IUPAC name are 4-chloro-3-nitrobenzonitrile. Its molecular formula is C₇H₃ClN₂O₂. The EINECS registry number is 213-364-2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C6 to C7; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.

The properties of the Benzonitrile,4-chloro-3-nitro- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.867; (4)ACD/LogD (pH 7.4): 1.867; (5)ACD/BCF (pH 5.5): 15.441; (6)ACD/BCF (pH 7.4): 15.441; (7)ACD/KOC (pH 5.5): 246.871; (8)ACD/KOC (pH 7.4): 246.871; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 42.181 cm³; (15)Molar Volume: 123.412 cm³; (16)Polarizability: 16.722×10^-24cm³; (17)Surface Tension: 62.662 dyne/cm; (18)Enthalpy of Vaporization: 52.376 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-chloro-benzonitrile. This reaction needs reagent nitric acid at temperature of 0 °C.

Uses: This chemical can react with butylamine to prepare 4-butylamino-3-nitro-benzonitrile. This reaction needs reagent ethanol.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C#N)[N+](=O)[O-])Cl
(2)InChI: InChI=1/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
(3)InChIKey: XBLPHYSLHRGMNW-UHFFFAOYAQ

The toxicity data is as follows: