CAS No.13906-05-3,3-BENZYL-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13906-05-3
Name:	3-BENZYL-2-THIOXO-2,3-DIHYDRO-4(1H)-QUINAZOLINONE
Article Data:	24

Formula:	C₁₅H₁₂N₂OS
Molecular Weight:	268.339
Synonyms:	2,4(1H,3H)-Quinazolinedione,3-benzyl-2-thio- (6CI,8CI);4(3H)-Quinazolinone, 3-benzyl-2-mercapto- (7CI);3-Benzyl-2-Mercapto-4-quinazolinone;
Density:	1.36 g/cm³
Melting Point:	>250 °C
Boiling Point:	441.6 °C at 760 mmHg
Flash Point:	220.9 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	69.88000
LogP:	3.10740

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Specification

The 4(1H)-Quinazolinone,2,3-dihydro-3-(phenylmethyl)-2-thioxo- is an organic compound with the formula C₁₅H₁₂N₂OS. The systematic name of this chemical is 3-benzyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one. With the CAS registry number 13906-05-3, it is also named as 4(3H)-Quinazolinone, 2-mercapto-3-(phenylmethyl)-.

Physical properties about 4(1H)-Quinazolinone,2,3-dihydro-3-(phenylmethyl)-2-thioxo- are: (1)ACD/LogP: 2.72; (2)ACD/LogD (pH 5.5): 2.72; (3)ACD/LogD (pH 7.4): 2.72; (4)ACD/BCF (pH 5.5): 68.22; (5)ACD/BCF (pH 7.4): 68.21; (6)ACD/KOC (pH 5.5): 715.02; (7)ACD/KOC (pH 7.4): 714.89; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 55.64 Å²; (12)Index of Refraction: 1.724; (13)Molar Refractivity: 78.06 cm³; (14)Molar Volume: 196.7 cm³; (15)Polarizability: 30.94×10^-24cm³; (16)Surface Tension: 71.7 dyne/cm; (17)Density: 1.36 g/cm³; (18)Flash Point: 220.9 °C; (19)Enthalpy of Vaporization: 69.89 kJ/mol; (20)Boiling Point: 441.6 °C at 760 mmHg; (21)Vapour Pressure: 5.37E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)NC(=S)N2Cc3ccccc3
(2)InChI: InChI=1/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
(3)InChIKey: PSPZHJCIFHRWNP-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
(5)Std. InChIKey: PSPZHJCIFHRWNP-UHFFFAOYSA-N