CAS No.13165-15-6,7-CHLORO-3-PHENYL-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13165-15-6
Name:	7-CHLORO-3-PHENYL-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE
Article Data:	3

Formula:	C₁₄H₉ClN₂OS
Molecular Weight:	288.75206
Synonyms:	7-Chloro-2-mercapto-3-phenyl-3H-quinazolin-4-one;
Density:	1.5 g/cm³
Melting Point:	323-324 °C
Boiling Point:	438.3 °C at 760 mmHg
Flash Point:	218.9 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	69.88000
LogP:	3.70170

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Specification

The 4(1H)-Quinazolinone,7-chloro-2,3-dihydro-3-phenyl-2-thioxo-, with the CAS registry number of 13165-15-6, is also known as 7-Chloro-2-mercapto-3-phenyl-3H-quinazolin-4-one. Its molecular formula is C₁₄H₉ClN₂OS and molecular weight is 288.75206. What's more, its systematic name is 7-Chloro-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one.

Physical properties about the 4(1H)-Quinazolinone,7-chloro-2,3-dihydro-3-phenyl-2-thioxo- are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 69.38; (6)ACD/BCF (pH 7.4): 2.11; (7)ACD/KOC (pH 5.5): 438.73; (8)ACD/KOC (pH 7.4): 13.33; (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)Surface Tension: 78.4 dyne/cm; (17)Density: 1.5 g/cm³; (18)Flash Point: 218.9 °C; (19)Enthalpy of Vaporization: 69.5 kJ/mol; (20)Boiling Point: 438.3 °C at 760 mmHg; (21)Vapour Pressure: 7.01E-08 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Isothiocyanatobenzene with 2-Amino-4-chloro-benzoic acid. The reaction needs solvent Ethanol. The reaction time is 4 h. The yield is about 90 %.

The 4(1H)-Quinazolinone,7-chloro-2,3-dihydro-3-phenyl-2-thioxo- can be obtained by Isothiocyanatobenzene and 2-Amino-4-chloro-benzoic acid

Uses: it is used to produce other chemicals. For example, it is used to produce 7-Chloro-3-phenyl-2(benzimidazolylmethylthio)4(3H)-quinazolinone. This reaction needs reagent K₂CO₃. Meanwhile, it needs solvent Acetone. The reaction time is 4 h. The yield is about 75 %.

The 4(1H)-Quinazolinone,7-chloro-2,3-dihydro-3-phenyl-2-thioxo- can react with 2-Chloromethyl-1H-benzoimidazole to get 7-Chloro-3-phenyl-2(benzimidazolylmethylthio)4(3H)-quinazolinone

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc2c(c1)NC(=S)N(C2=O)c3ccccc3
(2) InChI: InChI=1/C14H9ClN2OS/c15-9-6-7-11-12(8-9)16-14(19)17(13(11)18)10-4-2-1-3-5-10/h1-8H,(H,16,19)
(3) InChIKey: KPCPBBQBISDRFL-UHFFFAOYAQ