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Name |
1-Phenyltetrazole-5-thiol |
EINECS | 201-710-5 |
CAS No. | 86-93-1 | Density | 1.463 g/cm3 |
PSA | 82.40000 | LogP | 0.95100 |
Solubility | Soluble in 5% ethanol, water (partly), acetone, chloroform, and methanol. | Melting Point |
145 °C (dec.)(lit.) |
Formula | C7H6N4S | Boiling Point | 241.669 °C at 760 mmHg |
Molecular Weight | 178.217 | Flash Point | 99.958 °C |
Transport Information | UN 1325 4.1/PG 2 | Appearance | white fluffy or crystalline powder or crystals |
Safety | 22-24/25 | Risk Codes | 5-22 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1,2,3,4-Tetrazole-5-thiol,1-phenyl- (4CI);1H-Tetrazole-5-thiol, 1-phenyl- (8CI);2-Tetrazoline-5-thione,1-phenyl- (6CI,7CI);(1-Phenyltetrazol-5-yl)mercaptan;1-Phenyl-1H-tetrazol-5-thiol;1-Phenyl-1H-tetrazole-5-thione;1-Phenyl-2-tetrazoline-5-thione;1-Phenyl-5-mercapto-1,2,3,4-tetrazole;1-Phenyl-5-mercapto-1H-tetrazole;1-Phenyl-5-thio-1,2,3,4-tetrazole;1-Phenyl-5-thioxo-4,5-dihydrotetrazole;1-Phenyltetrazoline-5-thione;5-Mercapto-1-phenyl-1,2,3,4-tetrazole;5-Mercapto-1-phenyl-1H-tetrazole;5-Sulfanyl-1-phenyl-1H-tetrazole;NSC 24018;NSC 67819; |
Article Data | 46 |
Conditions | Yield |
---|---|
With sodium azide; zinc(II) chloride In acetonitrile at 80℃; for 1h; | 99% |
With sodium azide In water at 90℃; for 16h; Inert atmosphere; | 75% |
With sodium azide In ethanol at 70℃; for 3h; Cyclization; |
phenyl-dithiocarbamic acid; sodium salt
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
Stage #1: phenyl-dithiocarbamic acid; sodium salt With sodium azide; sodium carbonate In water at 92℃; for 10h; Large scale; Stage #2: With sulfuric acid In water for 0.5h; pH=3; Reagent/catalyst; Temperature; pH-value; Large scale; | 93.7% |
S,S"-bis(1-phenyl-1H-tetrazol-5-yl) dithiocarbonate
2-hydroxy-5-chloro-aniline
A
1-Phenyl-1H-tetrazole-5-thiol
B
5-chloro-2-benzoxazolinone
Conditions | Yield |
---|---|
In acetonitrile for 12h; | A n/a B 92% |
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
With hydrogenchloride In water; isopropyl alcohol at 40℃; | 92% |
S,S"-bis(1-phenyl-1H-tetrazol-5-yl) dithiocarbonate
2-amino-phenol
A
2-Benzoxazolinone
B
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
In acetonitrile for 12h; | A 89% B n/a |
S,S"-bis(1-phenyl-1H-tetrazol-5-yl) dithiocarbonate
1,2-diamino-benzene
A
1,3-dihydro-2H-benzimidazol-2-one
B
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
In acetonitrile for 12h; | A 87% B n/a |
5-bromo-1-phenyl-1H-tetrazole
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
Stage #1: 5-bromo-1-phenyl-1H-tetrazole With thiourea In ethanol at 60℃; for 10h; Stage #2: With sodium hydroxide In ethanol at 25 - 50℃; for 3h; Reagent/catalyst; Temperature; | 86.4% |
N-methyl-2-dimethylamino-acetohydroxamic acid
3-(1-Phenyl-1H-tetrazol-5-ylsulfanyl)-3H-isobenzofuran-1-one
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
In tetrahydrofuran; water; N,N-dimethyl-formamide at 40℃; for 3h; 0.1M aq. phosphate buffer pH 7.6; | 86% |
5-Chloro-1-phenyltetrazole
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
Stage #1: 5-Chloro-1-phenyltetrazole With thiourea In ethanol at 60℃; for 10h; Stage #2: With sodium hydroxide In ethanol at 30 - 50℃; for 3h; Temperature; | 77% |
2-amino-3-hydroxypyridine
S,S"-bis(1-phenyl-1H-tetrazol-5-yl) dithiocarbonate
A
2,3-dihydro[1,3]oxazolo[4,5-b]pyridin-2-one
B
1-Phenyl-1H-tetrazole-5-thiol
Conditions | Yield |
---|---|
In acetonitrile for 12h; | A 68% B n/a |
The 1-Phenyltetrazole-5-thiol, with the CAS registry number 86-93-1, is also known as 1-Phenyl-1,2-dihydro-5H-tetrazole-5-thione. It belongs to the product category of Fine Chemical & Intermediates. Its EINECS registry number is 201-710-5. This chemical's molecular formula is C7H6N4S and molecular weight is 178.21. What's more, its IUPAC name is called 1-Phenyl-2H-tetrazole-5-thione. It should be stored in a cool, dry and sealed place.
Physical properties about 1-Phenyltetrazole-5-thiol are: (1)ACD/LogP: 0.658; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1.86; (7)ACD/KOC (pH 5.5): 54.29; (8)ACD/KOC (pH 7.4): 54.29; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 72.08 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 50.148 cm3; (15)Molar Volume: 121.772 cm3; (16)Surface Tension: 58.8139991760254 dyne/cm; (17)Density: 1.463 g/cm3; (18)Flash Point: 99.958 °C; (19)Enthalpy of Vaporization: 47.863 kJ/mol; (20)Boiling Point: 241.669 °C at 760 mmHg; (21)Vapour Pressure: 0.0350000001490116 mmHg at 25 °C.
Preparation of 1-Phenyltetrazole-5-thiol: this chemical can be prepared by Phenyl-[1,2,3,4]thiatriazol-5-yl-amine. This reaction needs reagent sodium hydroxide and solvent H2O. The reaction time is 30 min.
Uses of 1-Phenyltetrazole-5-thiol: (1) it is used as intermediate, photography and ash agent; (2) it is used to produce other chemicals. For example, it can react with 3-Bromo-cyclohexene to get 5-(Cyclohex-2-enylsulfanyl)-1-phenyl-1H-tetrazole. The reaction occurs with reagent NEt3 and other solvent diethyl ether at temperature of 20-25 °C. The yield is 93 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. It is harmful if swallowed and heating may cause an explosion. Therefore, the gas can not be breathed. You should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C2/N=N\NN2c1ccccc1
(2) InChI: InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
(3) InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | National Technical Information Service. Vol. AD691-490, | |
mouse | LD50 | oral | 1750mg/kg (1750mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(1), Pg. 55, 1980. |