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1028-39-3

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Basic Information
CAS No.: 1028-39-3
Name: 3-(4-BROMOPHENYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE
Article Data: 8
Molecular Structure:
Molecular Structure of 1028-39-3 (3-(4-BROMOPHENYL)-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE)
Formula: C14H9BrN2OS
Molecular Weight: 333.208
Synonyms: 2,4(1H,3H)-Quinazolinedione,3-(p-bromophenyl)-2-thio- (8CI);4(3H)-Quinazolinone, 3-(p-bromophenyl)-2-mercapto-(7CI);NSC 639729;3-(4-Bromophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone;
Density: 1.72 g/cm3
Melting Point: 338-340 °C
Boiling Point: 472 °C at 760 mmHg
Flash Point: 239.3 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 69.88000
LogP: 3.81080
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Specification

The systematic name of 4(1H)-Quinazolinone,3-(4-bromophenyl)-2,3-dihydro-2-thioxo- is 3-(4-bromophenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. With the CAS registry number 1028-39-3, it is also named as 2,4(1H,3H)-Quinazolinedione,3-(p-bromophenyl)-2-thio- (8CI). The product's category is Quinazolinone. In addition, its molecular formula is C14H9BrN2OS and its molecular weight is 333.2.

The other characteristics of 4(1H)-Quinazolinone,3-(4-bromophenyl)-2,3-dihydro-2-thioxo- can be summarized as: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 5.47; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.67; (8)ACD/KOC (pH 7.4): 3.52; (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: 1.78; (14)Molar Refractivity: 81.15 cm3; (15)Molar Volume: 193.3 cm3; (16)Polarizability: 32.17×10-24cm3; (17)Surface Tension: 83 dyne/cm; (18)Density: 1.72 g/cm3; (19)Flash Point: 239.3 °C; (20)Melting Point: 338-340 °C; (21)Enthalpy of Vaporization: 73.49 kJ/mol; (22)Boiling Point: 472 °C at 760 mmHg; (23)Vapour Pressure: 4.42E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc3ccc(N2C(=O)c1c(cccc1)NC2=S)cc3
(2)InChI: InChI=1/C14H9BrN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
(3)InChIKey: QKAYVYBXACWVEN-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H9BrN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
(5)Std. InChIKey: QKAYVYBXACWVEN-UHFFFAOYSA-N