CAS No.81066-84-4,3-(3-CHLORO-2-METHYLPHENYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81066-84-4
Name:	3-(3-CHLORO-2-METHYLPHENYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE

Formula:	C₁₅H₁₁ClN₂OS
Molecular Weight:	302.784
Synonyms:	3-(3-Chloro-2-methylphenyl)-2-sulfanylquinazolin-4(3H)-one;
Density:	1.46 g/cm³
Melting Point:	286-288 °C
Boiling Point:	464.7 °C at 760 mmHg
Flash Point:	234.8 °C
Hazard Symbols:	Xi
PSA:	69.88000
LogP:	4.01010

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Specification

The 4(1H)-Quinazolinone,3-(3-chloro-2-methylphenyl)-2,3-dihydro-2-thioxo-, with the CAS registry number 81066-84-4, is also known as 3-(3-Chloro-2-methylphenyl)-2-sulfanylquinazolin-4(3H)-one. This chemical's molecular formula is C₁₅H₁₁ClN₂OS and molecular weight is 302.77864. What's more, both its IUPAC name and systematic name are the same which is called 3-(3-Chloro-2-methylphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 4(1H)-Quinazolinone,3-(3-chloro-2-methylphenyl)-2,3-dihydro-2-thioxo- are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 86.33; (6)ACD/BCF (pH 7.4): 1.62; (7)ACD/KOC (pH 5.5): 434.29; (8)ACD/KOC (pH 7.4): 8.17; (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: 1.731; (14)Molar Refractivity: 82.88 cm³; (15)Molar Volume: 207.2 cm³; (16)Surface Tension: 74 dyne/cm; (17)Density: 1.46 g/cm³; (18)Flash Point: 234.8 °C; (19)Enthalpy of Vaporization: 72.61 kJ/mol; (20)Boiling Point: 464.7 °C at 760 mmHg; (21)Vapour Pressure: 8.2E-09 mmHg at 25 °C; (22)Melting Point:286-288 °C.

Preparation of 4(1H)-Quinazolinone,3-(3-chloro-2-methylphenyl)-2,3-dihydro-2-thioxo-: this chemical can be prepared by 2-Amino-benzoic acid with (3-Chloro-2-methyl-phenyl)-dithiocarbamic acid methyl ester. The reaction occurs with reagent Dimethylformamide and other condition of heating for 6 hours. The yield is 76 %.

4(1H)-Quinazolinone,3-(3-chloro-2-methylphenyl)-2,3-dihydro-2-thioxo- can be prepared by 2-Amino-benzoic acid with (3-Chloro-2-methyl-phenyl)-dithiocarbamic acid methyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc3cccc(N2C(=O)c1c(cccc1)NC2=S)c3C
(2) InChI: InChI=1/C15H11ClN2OS/c1-9-11(16)6-4-8-13(9)18-14(19)10-5-2-3-7-12(10)17-15(18)20/h2-8H,1H3,(H,17,20)
(3) InChIKey: SMZLGTJMCJQGIL-UHFFFAOYAV