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72176-80-8

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Basic Information
CAS No.: 72176-80-8
Name: 3-(4-NITRO-PHENYL)-2-THIOXO-2,3-DIHYDRO-1H-QUINAZOLIN-4-ONE
Article Data: 8
Molecular Structure:
Molecular Structure of 72176-80-8 (3-(4-NITRO-PHENYL)-2-THIOXO-2,3-DIHYDRO-1H-QUINAZOLIN-4-ONE)
Formula: C14H9N3O3S
Molecular Weight: 299.31
Synonyms: 4(3H)-Quinazolinone,2-mercapto-3-(p-nitrophenyl)- (6CI);
Density: 1.55 g/cm3
Melting Point: 319-320 °C
Boiling Point: 513.1 °C at 760 mmHg
Flash Point: 264.1 °C
Hazard Symbols: IrritantXi
PSA: 115.70000
LogP: 3.47970
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Specification

This chemical is called 4(1H)-Quinazolinone,2,3-dihydro-3-(4-nitrophenyl)-2-thioxo-, and it's also named as 3-(4-nitrophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. With the molecular formula of C14H9N3O3S, its molecular weight is 299.30. The CAS registry number of this chemical is 72176-80-8.

Other characteristics of the 4(1H)-Quinazolinone,2,3-dihydro-3-(4-nitrophenyl)-2-thioxo- can be summarised as followings: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 25.2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 245; (8)ACD/KOC (pH 7.4): 5.37; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 101.46 Å2; (13)Index of Refraction: 1.766; (14)Molar Refractivity: 79.46 cm3; (15)Molar Volume: 191.9 cm3; (16)Polarizability: 31.5×10-24cm3; (17)Surface Tension: 89.2 dyne/cm; (18)Density: 1.55 g/cm3; (19)Flash Point: 264.1 °C; (20)Enthalpy of Vaporization: 78.44 kJ/mol; (21)Boiling Point: 513.1 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: [O-][N+](=O)c3ccc(N2C(=O)c1c(cccc1)NC2=S)cc3
2.InChI: InChI=1/C14H9N3O3S/c18-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,21)
3.InChIKey: IINOGTDZSDDTSV-UHFFFAOYAX