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Cas Database |
| Name |
Benzene,1,2-dichloro-4-isothiocyanato- |
EINECS | 229-526-0 |
| CAS No. | 6590-94-9 | Density | 1.37 g/cm3 |
| PSA | 44.45000 | LogP | 3.72770 |
| Solubility | N/A | Melting Point |
178 °C |
| Formula | C7H3Cl2NS | Boiling Point | 297.8 °C at 760 mmHg |
| Molecular Weight | 204.08 | Flash Point | 133.9 °C |
| Transport Information | UN 3265 8/PG 3 | Appearance | clear, light yellow liquid |
| Safety | 23-26-27-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
isothiocyanicacid,3,4-dichlorophenylester;1,2-Dichloro-4-isothiocyanatobenzene;3,4-Dichlorophenyl isothiocyanate;Isothiocyanic acid, 3,4-dichlorophenyl ester; |
Article Data | 27 |
Benzene,1,2-dichloro-4-isothiocyanato- Synthetic route
- 463-71-8
thiophosgene
- 33240-95-8
3,4-dichloroaniline hydrochloride
- 6590-94-9
3,4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| In toluene Heating; | 78% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; m,p-dichloroaniline With 3-azapentane-1,5-diamine at 20℃; for 8h; Stage #2: With bis(trichloromethyl) carbonate | 75% |
| With potassium hydroxide at 20℃; for 1.5h; Milling; Green chemistry; | 52% |
| Stage #1: carbon disulfide; m,p-dichloroaniline In water; ethyl acetate at 30℃; for 1h; Stage #2: With copper(ll) sulfate pentahydrate In water; ethyl acetate at 30℃; for 1h; | 45% |
- 21878-59-1
[3,4-dichlorophenyl]dithioic acid
- 6590-94-9
3,4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With bis(trichloromethyl) carbonate In dichloromethane at 20℃; for 2h; | 20% |
| With bis(trichloromethyl) carbonate In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane at 20℃; for 2h; Cooling with ice; |
| Conditions | Yield |
|---|---|
| With triethylamine In benzene at 10 - 20℃; | 19% |
| With chloroform Verruehren einer waessr. Suspension; | |
| With calcium carbonate In dichloromethane; water at 25 - 40℃; | |
| In ethyl acetate at 75℃; for 1.5h; | |
| With sodium hydrogencarbonate In dichloromethane; water |
- 5909-73-9
-<(3,4-dichlorphenyl)-thiocarbaminsaeure>-thioanhydrid
- 6590-94-9
3,4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| at 125 - 130℃; |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; ethanol und Behandeln des Reaktionsprodukts mit wss.Pb(NO3)2; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; toluene |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 20 - 25 °C 2: 125 - 130 °C View Scheme |
- 32315-10-9
bis(trichloromethyl) carbonate
- 95-76-1
m,p-dichloroaniline
- 6590-94-9
3,4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| Stage #1: m,p-dichloroaniline With 1,4-diaza-bicyclo[2.2.2]octane; carbon disulfide at 20℃; for 12h; Stage #2: bis(trichloromethyl) carbonate Reflux; |
- 6590-94-9
3,4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With bis(trichloromethyl) carbonate In chloroform for 1h; |
Benzene,1,2-dichloro-4-isothiocyanato- Specification
The CAS register number of Benzene,1,2-dichloro-4-isothiocyanato- is 6590-94-9. It also can be called as isothiocyanicacid,3,4-dichlorophenylester and the systematic name about this chemical is 1,2-dichloro-4-isothiocyanatobenzene. The molecular formula about this chemical is C7H3Cl2NS and the molecular weight is 204.08. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on.
Physical properties about Benzene,1,2-dichloro-4-isothiocyanato- are: (1)ACD/LogP: 4.50 ; (2)ACD/LogD (pH 5.5): 4.5; (3)ACD/LogD (pH 7.4): 4.5; (4)ACD/BCF (pH 5.5): 1560.79; (5)ACD/BCF (pH 7.4): 1560.79; (6)ACD/KOC (pH 5.5): 6720.38; (7)ACD/KOC (pH 7.4): 6720.38; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å2; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 51.83 cm3; (13)Molar Volume: 148.6 cm3; (14)Polarizability: 20.54x10-24cm3; (15)Surface Tension: 40.9 dyne/cm; (16)Density: 1.37 g/cm3; (17)Flash Point: 133.9 °C; (18)Enthalpy of Vaporization: 51.61 kJ/mol; (19)Boiling Point: 297.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00234 mmHg at 25 °C.
Preparation: this chemical can be prepared by thiocarbonyl dichloride and 3,4-Dichlor-anilin-hydrochlorid. This reaction will need reagent of toluene.The reaction needs heating. The yield is about 78%.
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Uses of Benzene,1,2-dichloro-4-isothiocyanato-: it can be used to produce C17H17Cl2N3O2S with 2,6-dimethylphenoxyacethydrazide. The yield is about 74%.
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When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. When you are using it, do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. If it stains your clothing, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(/N=C=S)cc1Cl
(2)InChI: InChI=1/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
(3)InChIKey: OSBIEFWIIINTNJ-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
(5)Std. InChIKey: OSBIEFWIIINTNJ-UHFFFAOYSA-N
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