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4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo-

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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 Molecular Structure of 84772-27-0 (6-CHLORO-3-PHENYL-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE) Hazard Symbols IrritantXi
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

4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo- Specification

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%.

4(1H)-Quinazolinone,6-chloro-2,3-dihydro-3-phenyl-2-thioxo- can be used to produce 2-chloro-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one at the temperature of 70 °C

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

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