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| CAS No.: | 953039-14-0 |
|---|---|
| Name: | 6-Bromo-2-chloro-8-methoxyquinazoline |
| Molecular Structure: | |
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| Formula: | C9H6BrClN2O |
| Molecular Weight: | 273.516 |
| Synonyms: | 6-BROMO-2-CHLORO-8-METHOXYQUINAZOLINE;6-bromo-4-chloro-7-methoxyquinazoline;6-Bromo-2-chloro-8-methox...;6-broMo-4-chloro-8-Methoxyquinazoline |
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 342.1±35.0 °C at 760 mmHg |
| Flash Point: | 160.7±25.9 °C |
| PSA: | 35.01000 |
| LogP: | 3.05430 |
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Specification
The 6-Bromo-2-chloro-8-methoxyquinazoline, with the CAS registry number 953039-14-0, is also known as 6-Bromanyl-2-chloranyl-8-methoxy-quinazoline. This chemical's molecular formula is C9H6BrClN2O and molecular weight is 271.94. What's more, its IUPAC name is the same with its product name.
Physical properties about 6-Bromo-2-chloro-8-methoxyquinazoline are: (1)ACD/LogP: 2.96±0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 104.06; (6)ACD/BCF (pH 7.4): 104.06; (7)ACD/KOC (pH 5.5): 967.31; (8)ACD/KOC (pH 7.4): 967.31; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.01 Å2; (13)Index of Refraction: 1.656 ; (14)Molar Refractivity: 59.5±0.3 cm3; (15)Molar Volume: 162.1±3.0 cm3; (16)Polarizability: 23.6±0.5×10-24cm3; (17)Surface Tension: 55.5±3.0 dyne/cm; (18)Density: 1.7±0.1 g/cm3; (19)Flash Point: 160.7±25.9 °C; (20)Enthalpy of Vaporization: 56.3±3.0 kJ/mol; (21)Boiling Point: 342.1±35.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.7 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1cc(cc2c1nc(nc2)Cl)Br
(2) InChI: InChI=1S/C9H6BrClN2O/c1-14-7-3-6(10)2-5-4-12-9(11)13-8(5)7/h2-4H,1H3
(3) InChIKey: AJDRLOKFLWCFAY-UHFFFAOYSA-N