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| CAS No.: | 16499-65-3 |
|---|---|
| Name: | 4-Chloro-7-(trifluoromethyl)quinazoline |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C9H4ClF3N2 |
| Molecular Weight: | 232.59 |
| Synonyms: | AKOS A0602-0830; |
| Density: | 1.496 g/cm3 |
| Melting Point: | 62-64 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 285.8 °C at 760 mmHg |
| Flash Point: | 126.7 °C |
| PSA: | 25.78000 |
| LogP: | 3.30200 |
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Specification
This chemical is called 4-Chloro-7-(trifluoromethyl)quinazoline, and its CAS registry number is 16499-65-3. With the molecular formula of C9H4ClF3N2, its molecular weight is 232.59.
Other characteristics of the 4-Chloro-7-(trifluoromethyl)quinazoline can be summarised as followings: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.41; (6)ACD/BCF (pH 7.4): 30.41; (7)ACD/KOC (pH 5.5): 401.02; (8)ACD/KOC (pH 7.4): 401.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 50.15 cm3; (15)Molar Volume: 155.4 cm3; (16)Polarizability: 19.88×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.496 g/cm3; (19)Flash Point: 126.7 °C; (20)Enthalpy of Vaporization: 50.38 kJ/mol; (21)Boiling Point: 285.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00472 mmHg at 25°C.
Uses of this chemical: The 4-Chloro-7-(trifluoromethyl)quinazoline could react with 5-amino-4'-chloro-3-(4-methyl-πperidin-1-ylmethyl)-biphenyl-2-ol, and obtain the 4'-chloro-3-(4''-methylπperidin-1''-ylmethyl)-5-(7'''-trifluoromethylquinazolin-4'''-ylamino)biphenyl-2-ol. This reaction needs the reagent of concd.HCl, and the solvents of methanol, H2O. The yield is 56 %. In addition, this reaction should be taken for 8 hours.
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You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)c1ccc2c(c1)ncnc2Cl
2.InChI: InChI=1/C9H4ClF3N2/c10-8-6-2-1-5(9(11,12)13)3-7(6)14-4-15-8/h1-4H
3.InChIKey: IJNDITTYYNJLPT-UHFFFAOYAB