CAS No.3004-42-0,5-(4-METHYLPHENYL)-1,3,4-OXADIAZOLE-2-THIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3004-42-0
Name:	5-(4-METHYLPHENYL)-1,3,4-OXADIAZOLE-2-THIOL
Article Data:	122

Formula:	C₈H₆N₂OS
Molecular Weight:	178.214
Synonyms:	1,3,4-Oxadiazole-2-thiol,5-phenyl- (6CI,8CI);D2-1,3,4-Oxadiazoline-5-thione, 2-phenyl- (7CI);2-Mercapto-5-phenyl-1,3,4-oxadiazole;2-Phenyl-1,3,4-oxadiazole-5-thione;2-Phenyl-1,3,4-oxadiazoline-5-thione;2-Phenyl-5-mercaptooxadiazole;5-Mercapto-2-phenyl-1,3,4-oxadiazole;5-Phenyl-1,3,4-oxadiazole-2-thiol;5-Phenyl-1,3,4-oxadiazole-2-thione;5-Phenyl-2-mercapto-1,3,4-oxadiazole;5-Phenyl-2-thioxo-1,3,4-oxadiazoline;
EINECS:	221-103-9
Density:	1.38 g/cm³
Melting Point:	219-222 °C(lit.)
Boiling Point:	247.1 °C at 760 mmHg
Flash Point:	103.2 °C
Solubility:	Soluble in water.
Appearance:	slightly yellow crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	73.91000
LogP:	2.39920

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Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-phenyl-, with the CAS registry number 3004-42-0, is also known as 2-Phenyl-1,3,4-oxadiazole-5-thiol. It belongs to the product categories of Sulphur Derivatives; Heterocyclic Building Blocks; Laser DyesBuilding Blocks; Organic Electronics and Photonics; Oxadiazoles; Photonic and Optical Materials. Its EINECS registry number is 221-103-9. This chemical's molecular formula is C₈H₆N₂OS and molecular weight is 178.21104. Its IUPAC name is called 5-phenyl-3H-1,3,4-oxadiazole-2-thione. This chemical's classification code is Drug / Therapeutic Agent. What's more, this chemical is slightly yellow crystalline powder.

Physical properties of 1,3,4-Oxadiazole-2(3H)-thione,5-phenyl-: (1)ACD/LogP: 1.15; (2)ACD/LogD (pH 5.5): 1.11; (3)ACD/LogD (pH 7.4): 0.24; (4)ACD/BCF (pH 5.5): 3.98; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 91.24; (7)ACD/KOC (pH 7.4): 12.45; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.687; (12)Molar Refractivity: 49.13 cm³; (13)Molar Volume: 128.8 cm³; (14)Surface Tension: 49.1 dyne/cm; (15)Density: 1.38 g/cm³; (16)Flash Point: 103.2 °C; (17)Enthalpy of Vaporization: 48.42 kJ/mol; (18)Boiling Point: 247.1 °C at 760 mmHg; (19)Vapour Pressure: 0.0262 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-Benzoylmethylthio-5-phenyl-1,3,4-oxadiazol. This reaction will need reagent hydrazine hydrate and solvent ethanol. The reaction time is 4 hours. The yield is about 61%.

Uses of 1,3,4-Oxadiazole-2(3H)-thione,5-phenyl-: it can be used to produce 1-Benzoyl-4-(4-chlor-phenyl)-thiosemicarbazid at temperature of 70 °C. This reaction will need various solvents with reaction time of 48 hours. The yield is about 37%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=S)O2
(2)InChI: InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
(3)InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	387mg/kg (387mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS	Farmaco, Edizione Scientifica. Vol. 13, Pg. 629, 1958.