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65141-60-8

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Basic Information
CAS No.: 65141-60-8
Name: 3-(2-CHLORO-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE
Article Data: 9
Molecular Structure:
Molecular Structure of 65141-60-8 (3-(2-CHLORO-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE)
Formula: C14H9ClN2OS
Molecular Weight: 288.757
Synonyms: 4(3H)-Quinazolinone,3-(o-chlorophenyl)-2-mercapto- (6CI,7CI);3-(2-Chloro-phenyl)-2-mercapto-3H-quinazolin-4-one;
Density: 1.5 g/cm3
Boiling Point: 439.7 °C at 760 mmHg
Flash Point: 219.7 °C
PSA: 73.69000
LogP: 3.32780
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Specification

The systematic name of 4(1H)-Quinazolinone,3-(2-chlorophenyl)-2,3-dihydro-2-thioxo- is 3-(2-chlorophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. With the CAS registry number 65141-60-8, it is also named as 3-(2-Chloro-phenyl)-2-mercapto-3H-quinazolin-4-one. In addition, its molecular formula is C14H9ClN2OS and its molecular weight is 288.7521.

The other characteristics of 4(1H)-Quinazolinone,3-(2-chlorophenyl)-2,3-dihydro-2-thioxo- can be summarized as: (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): 185.09; (7)ACD/KOC (pH 5.5): 1461.56; (8)ACD/KOC (pH 7.4): 1460.53; (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: 219.7 °C; (20)Enthalpy of Vaporization: 69.68 kJ/mol; (21)Boiling Point: 439.7 °C at 760 mmHg; (22)Vapour Pressure: 6.23E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc3ccccc3N2C(=O)c1c(cccc1)NC2=S
(2)InChI: InChI=1/C14H9ClN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
(3)InChIKey: TVOUDGWLCFGVOY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C14H9ClN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
(5)Std. InChIKey: TVOUDGWLCFGVOY-UHFFFAOYSA-N