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CAS No.: | 56610-81-2 |
---|---|
Name: | 2-(5-Mercaptotetrazole-1-yl)ethanol |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C3H6N4OS |
Molecular Weight: | 146.173 |
Synonyms: | 1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione;1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole;1-(2-Hydroxyethyl)-5-mercaptotetrazole;1-(2-Hydroxyethyl)tetrazole-5-thiol;5-Mercapto-1-(2-hydroxyethyl)-1H-tetrazole;5-Mercapto-1-tetrazoleethanol;[1-(2-Hydroxyethyl)-1H-1H-tetrazol-5-yl]thiol;1-Hydroxyethyl-1H-tetrazole-5-thiol; |
EINECS: | 611-405-2 |
Density: | 1.76 g/cm3 |
Melting Point: | 137-139ºC |
Boiling Point: | 221.4 °C at 760 mmHg |
Flash Point: | 87.7 °C |
Appearance: | white crystals or crystalline powder |
Hazard Symbols: | F, Xn, Xi, T |
Risk Codes: | 11-20/21/22-36/37/38-23/24/25 |
Safety: | 26-45-36/37/39 |
Transport Information: | UN 1648 3/PG 2 |
PSA: | 102.63000 |
LogP: | -1.04590 |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
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With sodium azide In water; isopropyl alcohol at 25 - 50℃; for 3h; | 95% |
(2-hydroxy-ethyl)-dithiocarbamic acid methyl ester
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
---|---|
With sodium azide In ethanol at 70℃; for 3h; Cyclization; | |
In 1,4-dioxane; water |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
---|---|
aluminium trichloride In dichloromethane; ethyl acetate; methoxybenzene |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In N,N-dimethyl-formamide at 25℃; for 3h; Temperature; | 95% |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
7-Aminocephalosporanic acid
(6R,7R)-7-Amino-3-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Conditions | Yield |
---|---|
With boron trifluoride In acetonitrile at 30℃; for 1.5h; | 89% |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
---|---|
63% |
methanol
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
nickel(II) acetate tetrahydrate
triethylamine
Conditions | Yield |
---|---|
at 120℃; for 72h; Autoclave; | 55% |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
Conditions | Yield |
---|---|
With dihydrogen peroxide; sodium iodide In water at 20℃; for 2.5h; | 50% |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
nickel(II) acetate tetrahydrate
Conditions | Yield |
---|---|
In methanol; chloroform at 65℃; for 5h; | 50% |
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole
copper(I) bromide
Conditions | Yield |
---|---|
In methanol; ethanol at 120℃; for 72.5h; Sealed tube; | 40% |
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The 2-(5-Mercaptotetrazole-1-yl)ethanol, with the CAS registry number 56610-81-2, has the systematic name of 1-(2-hydroxyethyl)-1,2-dihydro-5H-tetrazole-5-thione. It is a kind of white crystalline compound, and belongs to the following product category of Tetrazoles. And the molecular formula of the chemical is C3H6N4OS.
The physical properties of 2-(5-Mercaptotetrazole-1-yl)ethanol are as followings: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.76; (8)ACD/KOC (pH 7.4): 2.76; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.52 Å2; (13)Index of Refraction: 1.789; (14)Molar Refractivity: 35.11 cm3; (15)Molar Volume: 82.9 cm3; (16)Polarizability: 13.92×10-24cm3; (17)Surface Tension: 73.8 dyne/cm; (18)Density: 1.76 g/cm3; (19)Flash Point: 87.7 °C; (20)Enthalpy of Vaporization: 53.24 kJ/mol; (21)Boiling Point: 221.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0222 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is a kind of highly flammble chemical which irritates to eyes, respiratory system and skin. It is also toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1/N=N\NN1CCO
(2)InChI: InChI=1/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)
(3)InChIKey: YKYUEQRWYGVUKB-UHFFFAOYAS