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CAS No.: | 57381-49-4 |
---|---|
Name: | 2-Bromo-4-chlorobenzonitrile |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C7H3BrClN |
Molecular Weight: | 216.465 |
Synonyms: | Benzonitrile, 2-bromo-4-chloro-; |
Density: | 1.74 g/cm3 |
Boiling Point: | 284.001 °C at 760 mmHg |
Flash Point: | 125.56 °C |
PSA: | 23.79000 |
LogP: | 2.97418 |
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The 2-Bromo-4-chlorobenzonitrile, with the CAS registry number 57381-49-4, is also known as Benzonitrile, 2-bromo-4-chloro-. This chemical's molecular formula is C7H3BrClN and molecular weight is 216.46242. What's more, its IUPAC name is 2-Bromo-4-chlorobenzonitrile.
Physical properties about 2-Bromo-4-chlorobenzonitrile are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 68; (6)ACD/BCF (pH 7.4): 68; (7)ACD/KOC (pH 5.5): 717; (8)ACD/KOC (pH 7.4): 717; (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: 1.623; (14)Molar Refractivity: 43.869 cm3; (15)Molar Volume: 124.383 cm3; (16)Polarizability: 17.391×10-24 cm3; (17)Surface Tension: 56.635 dyne/cm; (18)Density: 1.74 g/cm3; (19)Flash Point: 125.56 °C; (20)Enthalpy of Vaporization: 52.296 kJ/mol; (21)Boiling Point: 284.001 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25 °C.
Preparation of 2-Bromo-4-chlorobenzonitrile: this chemical is prepared by 2-Bromo-4-chloro-benzamide by heating. The reaction needs reagent SOCl2. The reaction time is 5.5 hours. The yield is about 95 %.
Uses of 2-Bromo-4-chlorobenzonitrile: it is used to produce other chemicals. For example, it is used to produce 6-Chloro-1(2)H-indazol-3-ylamine. The reaction needs reagent N2H4•H2O and solvent Ethanol. The reaction time is 8 hours with reaction temperature of 80 °C. The yield is about 42 %.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(Cl)cc1Br
(2) InChI: InChI=1/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
(3) InChIKey: PEAQTMSQUXACRN-UHFFFAOYAS