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Cas Database

Name	Butane,1,4-diisothiocyanato-	EINECS	-0
CAS No.	4430-51-7	Density	1.1 g/cm³
PSA	88.90000	LogP	1.97220
Solubility	N/A	Melting Point	30-33 °C
Formula	C₆H₈N₂S₂	Boiling Point	299.5 °C at 760 mmHg
Molecular Weight	172.275	Flash Point	139.4 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36/37/39-45	Risk Codes	20/21/22-34
Molecular Structure		Hazard Symbols	R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.;
Synonyms	Isothiocyanicacid, tetramethylene ester (6CI,7CI,8CI);Tetramethylene diisothiocyanate;	Article Data	9

Butane,1,4-diisothiocyanato- Synthetic route

: 75-15-0
carbon disulfide

: 110-60-1
1,4-diaminobutane

: 4430-51-7
1,4-butanediisothiocyanate

Conditions

Conditions	Yield
With sodium hydroxide Behandeln der Reaktionsloesung mit Chlorokohlensaeure-aethylester und Behandeln des Reaktionsprodukts mit wss. Kalilauge.;
With ethanol; iodine; sodium

: 333-20-0
potassium thioacyanate

: 110-56-5
1,4-dichlorobutane

: 4430-51-7
1,4-butanediisothiocyanate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide Heating;

: C12H20N2O4S4

: 4430-51-7
1,4-butanediisothiocyanate

Conditions

Conditions	Yield
With hydrogenchloride In chloroform for 0.25h; Ambient temperature; Yield given;

1.4-diamino-butane dihydrochloride: 1.4-diamino-butane dihydrochloride

CSCl2: CSCl2

: 4430-51-7
1,4-butanediisothiocyanate

Conditions

Conditions	Yield
With water; calcium carbonate; benzene

: 4430-51-7
1,4-butanediisothiocyanate

: 929-06-6
2-(2-Aminoethoxy)ethanol

: 1-[2-(2-hydroxy-ethoxy)-ethyl]-3-(4-{3-[2-(2-hydroxy-ethoxy)-ethyl]-thioureido}-butyl)-thiourea

Conditions

Conditions	Yield
In 1,4-dioxane Ambient temperature;	95%

: 488-43-7
1-Amino-1-deoxy-D-glucitol

: 4430-51-7
1,4-butanediisothiocyanate

: 1,4-bis<1-<3-(1-deoxy-D-glucit-1-yl)>thioureido>butane

Conditions

Conditions	Yield
In 1,4-dioxane; water for 96h; Ambient temperature;	93%

: 4430-51-7
1,4-butanediisothiocyanate

: 13074-31-2
Tetrahydropapaverine

: N,N'-[1,4-butane-{diyl-bis-(iminothiocarbonyl)}-bis-{1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline}]

Conditions

Conditions	Yield
In acetonitrile at 20℃;	83%

: 616-91-1
N-acetylcystein

: 4430-51-7
1,4-butanediisothiocyanate

: 1,4-bis[(N-acetyl-L-cystein-S-yl)thiocarbamoyl]butane

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water; isopropyl alcohol at 20℃;	60%

: 4430-51-7
1,4-butanediisothiocyanate

: 118628-68-5
(1R,2R)-(+)-N,N'-dimethyl-1,2-diphenyl-ethylenediamine

polymer 12: polymer 12

Conditions

Conditions	Yield
In dichloromethane for 12h; Polymerization;	45%

: 17685-52-8
triiron dodecarbonyl

: 1191-08-8
1,4-Butanedithiol

: 4430-51-7
1,4-butanediisothiocyanate

: 121-44-8
triethylamine

: [Fe2(CO)6]2[μ-S=CNH(CH2)4NHC=S-μ](μ-S(CH2)4S-μ)

Conditions

Conditions	Yield
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%

Butane,1,4-diisothiocyanato- Specification

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%.

Butane,1,4-diisothiocyanato- 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

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

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