3-AMINO-4-CHLOROBENZONITRILE

The Benzonitrile,3-amino-4-chloro-, with CAS registry number 53312-79-1, has the IUPAC name 3-amino-4-chlorobenzonitrile. Its molecular formula is C₇H₅ClN₂ and its product categories are Aromatic Nitriles; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. However, keep this chemical in the cool and dry place where the room is ventilated.

Physical properties of Benzonitrile,3-amino-4-chloro- are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.13; (6)ACD/BCF (pH 7.4): 19.13; (7)ACD/KOC (pH 5.5): 287.82; (8)ACD/KOC (pH 7.4): 287.83; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 39.76 cm³; (15)Molar Volume: 114.7 cm³; (16)Polarizability: 15.76×10^-24cm³; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 130.4 °C; (20)Enthalpy of Vaporization: 53.15 kJ/mol; (21)Boiling Point: 292 °C at 760 mmHg; (22)Vapour Pressure: 0.00188 mmHg at 25°C.

Preparation of the Benzonitrile,3-amino-4-chloro-: It can be prepared by 4-chloro-3-nitro-benzonitrile. This reaction will need reagents CO, trisulfonated triphenylphosphine, PdCl₂ and solvents H₂O, xylene. The reaction time is 20 hours and the temperature is 100 °C. Moreover, its yield is about 60 %.

Uses of the Benzonitrile,3-amino-4-chloro-: It can be used to produce 4-chloro-3-dimethylamino-benzonitrile. This reaction will need reagents sodium cyanoborohydride, acetic acid. The reaction time is 18 hours and the yield is about 88 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(C#N)cc1N
(2)InChI: InChI=1/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
(3)InChIKey: KRBRYJLBILJHAS-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
(5)Std. InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N