2-Amino-3-bromo-5-nitrobenzonitrile

The Benzonitrile,2-amino-3-bromo-5-nitro- with the CAS number 17601-94-4 is also called 2-Cyano-4-nitro-6-bromoaniline. Both the systematic name and IUPAC name are 2-amino-3-bromo-5-nitrobenzonitrile. Its molecular formula is C₇H₄BrN₃O₂. The EINECS registry number is 241-574-4. This chemical belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Carboxes; (4)Nitro Compounds; (5)Nitrile; (6)C6 to C7; (7)Cyanides/Nitriles; (8)Nitrogen Compounds.

The properties of the Benzonitrile,2-amino-3-bromo-5-nitro- are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 40.27; (6)ACD/BCF (pH 7.4): 40.27; (7)ACD/KOC (pH 5.5): 490.26; (8)ACD/KOC (pH 7.4): 490.26; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.85 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 48.69 cm³; (15)Molar Volume: 128.6 cm³; (16)Polarizability: 19.3×10^-24cm³; (17)Surface Tension: 83.6 dyne/cm; (18)Enthalpy of Vaporization: 62.22 kJ/mol; (19)Vapour Pressure: 8.14×10^-6 mmHg at 25°C.

Uses: This chemical can prepare 2-bromo-6-cyano-p-phenylenediamine. This reaction needs reagent SnCl₂*2H₂O, conc. HCl at temperature of 45 - 50 °C. The reaction time is 1.0 hour. The yield is 70%.

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: Brc1cc(cc(C#N)c1N)[N+]([O-])=O
(2)InChI: InChI=1/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
(3)InChIKey: MUHLVSZIVTURCZ-UHFFFAOYAX