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CAS No.: | 4430-51-7 |
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Name: | 1,4-BUTANE DIISOTHIOCYANATE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C6H8N2S2 |
Molecular Weight: | 172.275 |
Synonyms: | Isothiocyanicacid, tetramethylene ester (6CI,7CI,8CI);Tetramethylene diisothiocyanate; |
EINECS: | -0 |
Density: | 1.1 g/cm3 |
Melting Point: | 30-33 °C |
Boiling Point: | 299.5 °C at 760 mmHg |
Flash Point: | 139.4 °C |
Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.; |
Risk Codes: | 20/21/22-34 |
Safety: | 26-36/37/39-45 |
PSA: | 88.90000 |
LogP: | 1.97220 |
Conditions | Yield |
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With sodium hydroxide Behandeln der Reaktionsloesung mit Chlorokohlensaeure-aethylester und Behandeln des Reaktionsprodukts mit wss. Kalilauge.; | |
With ethanol; iodine; sodium |
Conditions | Yield |
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In N,N-dimethyl-formamide Heating; |
1,4-butanediisothiocyanate
Conditions | Yield |
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With hydrogenchloride In chloroform for 0.25h; Ambient temperature; Yield given; |
1,4-butanediisothiocyanate
Conditions | Yield |
---|---|
With water; calcium carbonate; benzene |
Conditions | Yield |
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In 1,4-dioxane Ambient temperature; | 95% |
Conditions | Yield |
---|---|
In 1,4-dioxane; water for 96h; Ambient temperature; | 93% |
1,4-butanediisothiocyanate
Tetrahydropapaverine
Conditions | Yield |
---|---|
In acetonitrile at 20℃; | 83% |
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In water; isopropyl alcohol at 20℃; | 60% |
1,4-butanediisothiocyanate
(1R,2R)-(+)-N,N'-dimethyl-1,2-diphenyl-ethylenediamine
Conditions | Yield |
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In dichloromethane for 12h; Polymerization; | 45% |
triiron dodecarbonyl
1,4-Butanedithiol
1,4-butanediisothiocyanate
triethylamine
Conditions | Yield |
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In tetrahydrofuran byproducts: CO; under N2; mixt. of Fe3(CO)12 (2 equiv.), THF, HS(CH2)4SH (1 equiv.) and Et3N (2 equiv.) stirred at room temp. for 45 min; SCN(CH2)4NCS (1 equiv.) added; stirred at room temp. for 12 h; solvent removed under reduced pressure; subjected to TLC (acetone-petroleum ether); isolated from main red band; elem. anal.; | 17% |
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The Butane,1,4-diisothiocyanato-, with the CAS registry number 4430-51-7, is also known as 1,4-Butane diisothiocyanate, 98%. This chemical's molecular formula is C6H8N2S2 and molecular weight is 172.27. Its systematic name is called 1,4-diisothiocyanatobutane.
Physical properties of Butane,1,4-diisothiocyanato-: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 2.49; (3)ACD/LogD (pH 7.4): 2.49; (4)ACD/BCF (pH 5.5): 45.72; (5)ACD/BCF (pH 7.4): 45.72; (6)ACD/KOC (pH 5.5): 536.96; (7)ACD/KOC (pH 7.4): 536.96; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 50.95 cm3; (12)Molar Volume: 155.7 cm3; (13)Surface Tension: 36.6 dyne/cm; (14)Density: 1.1 g/cm3; (15)Flash Point: 139.4 °C; (16)Enthalpy of Vaporization: 51.79 kJ/mol; (17)Boiling Point: 299.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00211 mmHg at 25°C.
Uses of Butane,1,4-diisothiocyanato-: it can be used to produce 1-[2-(2-hydroxy-ethoxy)-ethyl]-3-(4-{3-[2-(2-hydroxy-ethoxy)-ethyl]-thioureido}-butyl)-thiourea with 2-(2-amino-ethoxy)-ethanol. This reaction will need solvent dioxane. The yield is about 95%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. 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, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/CCCC/N=C=S
(2)InChI: InChI=1/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
(3)InChIKey: RRSISCMPUAGVJN-UHFFFAOYAP