4(1H)-Quinazolinone,3-(3-chlorophenyl)-2,3-dihydro-2-thioxo- supplier

Name
3-(3-CHLORO-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE
EINECS
CAS No. 1028-38-2
Article Data7
CAS DataBase
Density 1.5 g/cm³
Solubility
Melting Point
Formula C₁₄H₉ClN₂OS
Boiling Point 457.5 °C at 760 mmHg
Molecular Weight 288.757
Flash Point 230.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,4(1H,3H)-Quinazolinedione,3-(m-chlorophenyl)-2-thio- (7CI);4(3H)-Quinazolinone, 3-(m-chlorophenyl)-2-mercapto-(6CI,8CI);3-(3-Chlorophenyl)-2,3-dihydro-2-thioxo-4(1H)-quinazolinone;NSC132388;
PSA 69.88000
LogP 3.70170

4(1H)-Quinazolinone,3-(3-chlorophenyl)-2,3-dihydro-2-thioxo- Specification

The IUPAC name of 4(1H)-Quinazolinone,3-(3-chlorophenyl)-2,3-dihydro-2-thioxo- is 3-(3-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one. With the CAS registry number 1028-38-2, it is also named as 2,4(1H,3H)-Quinazolinedione,3-(m-chlorophenyl)-2-thio- (7CI). In addition, its molecular formula is C₁₄H₉ClN₂OS and its molecular weight is 288.75206.

The other characteristics of 4(1H)-Quinazolinone,3-(3-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): 2.05; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 8.39; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 53.06; (8)ACD/KOC (pH 7.4): 2.74; (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: 230.5 °C; (20)Enthalpy of Vaporization: 71.76 kJ/mol; (21)Boiling Point: 457.5 °C at 760 mmHg; (22)Vapour Pressure: 1.49E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc3cccc(N2C(=O)c1c(cccc1)NC2=S)c3
(2)InChI: InChI=1/C14H9ClN2OS/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19)
(3)InChIKey: AWJSTKNFJYVLBP-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C14H9ClN2OS/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19)
(5)Std. InChIKey: AWJSTKNFJYVLBP-UHFFFAOYSA-N

Product Name

3-(3-CHLORO-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE

4(1H)-Quinazolinone,3-(3-chlorophenyl)-2,3-dihydro-2-thioxo- Specification

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