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Name |
4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo- |
EINECS | N/A |
CAS No. | 84772-27-0 | Density | 1.5 g/cm3 |
PSA | 69.88000 | LogP | 3.70170 |
Solubility | N/A | Melting Point |
>350 °C |
Formula | C14H9ClN2OS | Boiling Point | 455.1 °C at 760 mmHg |
Molecular Weight | 288.757 | Flash Point | 229.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
4(3H)-Quinazolinone,6-chloro-2-mercapto-3-phenyl- (7CI);6-Chloro-2,3-dihydro-3-phenyl-2-thioxo-1H-quinazolin-4-one;6-Chloro-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone;6-Chloro-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one; |
Article Data | 12 |
The 4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo-, with the CAS registry number 84772-27-0, is also known as 6-Chloro-2,3-dihydro-3-phenyl-2-thioxo-1H-quinazolin-4-one. This chemical's molecular formula is C14H9ClN2OS and molecular weight is 288.75. What's more, its systematic name is 6-chloro-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one.
Physical properties of 4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo- are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 185.22; (6)ACD/BCF (pH 7.4): 185.1; (7)ACD/KOC (pH 5.5): 1461.56; (8)ACD/KOC (pH 7.4): 1460.58; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.64 Å2; (13)Index of Refraction: 1.753; (14)Molar Refractivity: 78.26 cm3; (15)Molar Volume: 191.4 cm3; (16)Polarizability: 31.02×10-24cm3; (17)Surface Tension: 78.4 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 229.1 °C; (20)Enthalpy of Vaporization: 71.48 kJ/mol; (21)Boiling Point: 455.1 °C at 760 mmHg; (22)Vapour Pressure: 1.8E-08 mmHg at 25°C.
Uses of 4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo-: it can be used to produce 2-chloro-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one at the temperature of 70 °C. It will need reagents NBS, conc. H2SO4 with the reaction time of 7 hours. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ccc1c(C(=O)N(C(=S)N1)c2ccccc2)c3
(2)InChI: InChI=1S/C14H9ClN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
(3)InChIKey: PXFAKLISLYPZTC-UHFFFAOYSA-N