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CAS No.: | 32084-59-6 |
---|---|
Name: | 6-Bromoquinazolin-4-ol |
Article Data: | 91 |
Molecular Structure: | |
Formula: | C8H5BrN2O |
Molecular Weight: | 225.044 |
Synonyms: | 4(1H)-Quinazolinone,6-bromo- (9CI);4-Quinazolinol, 6-bromo- (6CI,8CI);6-Bromo-3,4-dihydroquinazolin-4-one;6-Bromo-3H-quinazolin-4-one;6-Bromo-4(3H)-quinazolinone;6-Bromo-4-quinazolone;6-Bromoquinazolin-4(1H)-one; |
Density: | 1.82 g/cm3 |
Melting Point: | 131-132 °C |
Boiling Point: | 374.2 °C at 760 mmHg |
Flash Point: | 180.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22-37/38-41 |
Safety: | 26-39 |
PSA: | 46.01000 |
LogP: | 2.09790 |
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The 6-Bromo-4-hydroxyquinazoline, with its CAS registry number 32084-59-6, has the IUPAC name of 6-bromo-1H-quinazolin-4-one. And its product categories are including Blocks; Heterocycles; Quinolines. When you are dealing with it, you should be careful, as it may cause inflammation to the skin or other mucous membranes.
The characteristics of 6-Bromo-4-hydroxyquinazoline are as follows: (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): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 48.82 cm3; (15)Molar Volume: 123.5 cm3; (16)Polarizability: 19.35×10-24 cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.82 g/cm3; (19)Flash Point: 180.1 °C; (20)Enthalpy of Vaporization: 62.15 kJ/mol; (21)Boiling Point: 374.2 °C at 760 mmHg; (22)Vapour Pressure: 8.51E-06 mmHg at 25°C; (23)Exact Mass: 223.958525; (24)MonoIsotopic Mass: 223.958525; (25)Topological Polar Surface Area: 41.5; (26)Heavy Atom Count: 12; (27)Complexity: 229.
Production method of this chemical: formamide could react with 2-amino-5-bromo-benzoic acid to produce 6-Bromo-4-hydroxyquinazoline. This reaction could happen with the temperature of 180 ℃.
Use of this chemical: 6-Bromo-4-hydroxyquinazoline could react with bromomethyl-benzene to produce 3-benzyl-6-bromo-3H-quinazolin-4-one. This reaction could happen in the presence of the reagent of NaOMe and the solvent of methanol, and it needs 10-30 min to react with the temperature of 20 ℃.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1Br)C(=O)N=CN2
(2)InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
(3)InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N