Basic information
- Name:
Quinazoline, 7-bromo-4-chloro-2-(chloromethyl)-
- CAS No.:
573681-19-3
- Molecular Structure:
- Formula:
- C9H5BrCl2N2
- Molecular Weight:
- 291.96
- Synonyms:
- 7-Bromo-4-chloro-2-chloromethyl-quinazoline;7-Bromo-4-chloro-2-(chloromethyl) quinazoline;
- Density:
- 1.761 g/cm3
- Boiling Point:
- 238.647 °C at 760 mmHg
- Flash Point:
- 98.131 °C
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Specification
The Quinazoline, 7-bromo-4-chloro-2-(chloromethyl)-, with the CAS registry number 573681-19-3, is also known as 7-Bromo-4-chloro-2-chloromethyl-quinazoline. This chemical's molecular formula is C9H5BrCl2N2 and molecular weight is 291.96. What's more, its systematic name is 7-Bromo-4-chloro-2-(chloromethyl)quinazoline.
Physical properties of Quinazoline, 7-bromo-4-chloro-2-(chloromethyl)- are: (1)ACD/LogP: 3.10; (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): 86; (6)ACD/BCF (pH 7.4): 86; (7)ACD/KOC (pH 5.5): 844; (8)ACD/KOC (pH 7.4): 844; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 62.629 cm3; (15)Molar Volume: 165.827 cm3; (16)Polarizability: 24.828×10-24 cm3; (17)Surface Tension: 59.738 dyne/cm; (18)Density: 1.761 g/cm3; (19)Flash Point: 98.131 °C; (20)Enthalpy of Vaporization: 45.623 kJ/mol; (21)Boiling Point: 238.647 °C at 760 mmHg; (22)Vapour Pressure: 0.065 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2nc(nc1cc(Br)ccc12)CCl
(2)InChI: InChI=1S/C9H5BrCl2N2/c10-5-1-2-6-7(3-5)13-8(4-11)14-9(6)12/h1-3H,4H2
(3)InChIKey: PYCGXDCXSPKGQR-UHFFFAOYSA-N