CAS No.3690-46-8,5-(3-PYRIDINYL)-1,3,4-OXADIAZOLE-2-THIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3690-46-8
Name:	5-(3-PYRIDINYL)-1,3,4-OXADIAZOLE-2-THIOL
Article Data:	37

Formula:	C₇H₅N₃OS
Molecular Weight:	179.202
Synonyms:	D2-1,3,4-Oxadiazoline-5-thione, 2-(3-pyridyl)- (6CI,7CI);5-(3-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione;WS 103;5-(Pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione;5-Pyridin-3-yl-[1,3,4]oxadiazole-2-thiol;
Density:	1.52 g/cm³
Melting Point:	231 °C (dec.)
Boiling Point:	274.9 °C at 760 mmHg
Flash Point:	120.1 °C
Hazard Symbols:	Xn
Risk Codes:	22-37/38-41
Safety:	26-39
PSA:	90.61000
LogP:	1.42030

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Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-(3-pyridinyl)-, with the CAS registry number 3690-46-8, has the systematic name of 5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₇H₅N₃OS.

The characteristics of 1,3,4-Oxadiazole-2(3H)-thione,5-(3-pyridinyl)- are as followings: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.48; (8)ACD/KOC (pH 7.4): 3.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.81 Å²; (13)Index of Refraction: 1.744; (14)Molar Refractivity: 47.58 cm³; (15)Molar Volume: 117.4 cm³; (16)Polarizability: 18.86×10^-24cm³; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 120.1 °C; (20)Enthalpy of Vaporization: 51.34 kJ/mol; (21)Boiling Point: 274.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00524 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it is also harmful if swallowed. What's more, it has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2cnccc2
(2)InChI: InChI=1/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
(3)InChIKey: QBLWWQDTKCIRSW-UHFFFAOYAM