4(3H)-Quinazolinone,2-[(phenylmethyl)thio]- supplier

Name
2-benzylsulfanyl-1H-quinazolin-4-one
EINECS
CAS No. 6344-77-0
Article Data8
CAS DataBase
Density 1.27 g/cm³
Solubility
Melting Point 212-213 °C(Solv: ethanol (64-17-5))
Formula C₁₅H₁₂N₂OS
Boiling Point 452.9 °C at 760 mmHg
Molecular Weight 268.339
Flash Point 227.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4(3H)-Quinazolinone, 2-(benzylthio)- (8CI);2-Benzylthio-4(3H)-quinazolinone;NSC 51332;4(1H)-Quinazolinone,2-[(phenylmethyl)thio]- (9CI);
PSA
LogP

4(3H)-Quinazolinone,2-[(phenylmethyl)thio]- Specification

The 4(3H)-Quinazolinone,2-[(phenylmethyl)thio]-, with the CAS registry number 6344-77-0, is also known as 4-Quinazolinol, 2-[(phenylmethyl)thio]-. This chemical's molecular formula is C₁₅H₁₂N₂OS and molecular weight is 268.3336. What's more, its systematic name is called 2-(Benzylsulfanyl)quinazolin-4(1H)-one.

Physical properties about 4(3H)-Quinazolinone,2-[(phenylmethyl)thio]- are: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.52; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 279.45; (6)ACD/BCF (pH 7.4): 277.63; (7)ACD/KOC (pH 5.5): 1961.84; (8)ACD/KOC (pH 7.4): 1949.01; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.97 Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 78.79 cm³; (15)Molar Volume: 209.7 cm³; (16)Surface Tension: 52.1 dyne/cm; (17)Density: 1.27 g/cm³; (18)Flash Point: 227.7 °C; (19)Enthalpy of Vaporization: 71.22 kJ/mol; (20)Boiling Point: 452.9 °C at 760 mmHg; (21)Vapour Pressure: 2.17E-08 mmHg at 25 °C.

Preparation of 4(3H)-Quinazolinone,2-[(phenylmethyl)thio]-: this chemical can be prepared by 2-Thioxo-2,3-dihydro-1H-quinazolin-4-one with Chloromethyl-benzene. This reaction needs reagent KOH and solvent ethanol. The yield is 93 %.

4(3H)-Quinazolinone,2-[(phenylmethyl)thio]- can be prepared by 2-Thioxo-2,3-dihydro-1H-quinazolin-4-one with Chloromethyl-benzene.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3/N=C(/SCc1ccccc1)Nc2c3cccc2
(2) InChI: InChI=1/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
(3) InChIKey: UGTCWCXNSKYVOL-UHFFFAOYAY

Product Name

2-benzylsulfanyl-1H-quinazolin-4-one

4(3H)-Quinazolinone,2-[(phenylmethyl)thio]- Specification

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