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| CAS No.: | 147006-47-1 |
|---|---|
| Name: | 5-bromoquinazolin-4-ol |
| Molecular Structure: | |
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| Formula: | C8H5BrN2O |
| Molecular Weight: | 225.044 |
| Synonyms: | 4(1H)-Quinazolinone,5-bromo- (9CI);4(3H)-Quinazolinone, 5-bromo- (5CI); |
| Density: | 1.82 g/cm3 |
| Boiling Point: | 430.2 °C at 760 mmHg |
| Flash Point: | 214 °C |
| PSA: | 46.01000 |
| LogP: | 2.09790 |
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Specification
This chemical is called 4(3H)-Quinazolinone, 5-bromo-, and its systematic name is 5-bromoquinazolin-4(3H)-one. With the molecular formula of C8H5BrN2O, its molecular weight is 225.04. The CAS registry number of this chemical is 147006-47-1.
Other characteristics of the 4(3H)-Quinazolinone, 5-bromo- can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 8.74; (6)ACD/BCF (pH 7.4): 8.73; (7)ACD/KOC (pH 5.5): 164.31; (8)ACD/KOC (pH 7.4): 164.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.46 Å2; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 48.82 cm3; (15)Molar Volume: 123.5 cm3; (16)Polarizability: 19.35×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.82 g/cm3; (19)Flash Point: 214 °C; (20)Enthalpy of Vaporization: 68.57 kJ/mol; (21)Boiling Point: 430.2 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-07 mmHg at 25°C.
Uses of this chemical: The 5-bromo-4-chloroquinazoline could be obtained by the reactant of 4(3H)-Quinazolinone, 5-bromo-. This reaction needs the reagent of POCl3, N,N,4-trimethylaniline, and the solvent of CHCl3. The yield is 81 %. This reaction should be taken for 16 hours. The other condition is heating.
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You can still convert the following datas into molecular structure:
1.SMILES: Brc1cccc2/N=C\NC(=O)c12
2.InChI: InChI=1/C8H5BrN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
3.InChIKey: QGHJLGZHULRQAJ-UHFFFAOYAZ