Basic information
- Name:
Quinazoline, 6-chloro-
- CAS No.:
700-78-7
- Molecular Structure:
- Formula:
- C8H5ClN2
- Molecular Weight:
- 164.5917
- Synonyms:
- 6-Chloroquinazoline;6-chloroquinazoline;
- Density:
- 1.349 g/cm3
- Boiling Point:
- 281 °C at 760 mmHg
- Flash Point:
- 150.6 °C
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Specification
The Quinazoline, 6-chloro-, with the CAS registry number 700-78-7, has the systematic name of 6-chloroquinazoline. It belongs to the product category of Chiral chemicals. And the molecular formula of the chemical is C8H5ClN2.
The characteristics of Quinazoline, 6-chloro- are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.78; (6)ACD/BCF (pH 7.4): 7.88; (7)ACD/KOC (pH 5.5): 150.57; (8)ACD/KOC (pH 7.4): 152.5; (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: 1.662; (14)Molar Refractivity: 45.17 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 17.9×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 150.6 °C; (20)Enthalpy of Vaporization: 49.88 kJ/mol; (21)Boiling Point: 281 °C at 760 mmHg; (22)Vapour Pressure: 0.00624 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc1c(ncnc1)cc2
(2)InChI: InChI=1/C8H5ClN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
(3)InChIKey: APZOSGVUMBJPDB-UHFFFAOYAB