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Cas Database |
| Name |
Benzene,2,4-dichloro-1-isothiocyanato- |
EINECS | 229-527-6 |
| CAS No. | 6590-96-1 | Density | 1.37 g/cm3 |
| PSA | 44.45000 | LogP | 3.72770 |
| Solubility | N/A | Melting Point |
36-40 °C(lit.) |
| Formula | C7H3Cl2NS | Boiling Point | 288.8 °C at 760 mmHg |
| Molecular Weight | 204.08 | Flash Point | 128.5 °C |
| Transport Information | UN 3261 8/PG 3 | Appearance | White crystalline solid |
| Safety | 22-26-36/37/39-45 | Risk Codes | 34-42 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
2,4-Dichlorophenyl isothiocyanate;Isothiocyanicacid, 2,4-dichlorophenyl ester (7CI,8CI);2,4-Dichloro-1-isothiocyanatobenzene; |
Article Data | 23 |
Benzene,2,4-dichloro-1-isothiocyanato- Synthetic route
| Conditions | Yield |
|---|---|
| With 2,6-di-tert-butyl-4-methyl-phenol; copper dichloride In tetrahydrofuran at 20℃; for 6h; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon disulfide; 2,4-Dichloroaniline In acetone at 20℃; Stage #2: With iron(II) sulfate; triethylamine In acetone chemoselective reaction; | 79% |
| Stage #1: carbon disulfide; 2,4-Dichloroaniline With 1,4-diaza-bicyclo[2.2.2]octane In toluene at 20℃; for 8h; Stage #2: With bis(trichloromethyl) carbonate In dichloromethane at -5℃; Reflux; | 60% |
| Stage #1: carbon disulfide; 2,4-Dichloroaniline With 1,4-diaza-bicyclo[2.2.2]octane In toluene Stage #2: With benzene-1,3,5-tricarboxylic acid In chloroform |
- 56356-90-2
C7H5Cl2NS2
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With benzene-1,3,5-tricarboxylic acid In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane at -5℃; for 8h; Reflux; | |
| With bis(trichloromethyl) carbonate In dichloromethane | |
| With bis(trichloromethyl) carbonate In dichloromethane at 20℃; for 2h; Cooling with ice; |
| Conditions | Yield |
|---|---|
| Stage #1: 2,4-Dichloroaniline With sodium carbonate In chloroform Cooling with ice; Stage #2: thiophosgene In chloroform for 2h; Cooling with ice; | 99% |
| With chloroform Verruehren einer waessr. Suspension; | |
| In chloroform at 20℃; for 2h; |
- 1449510-30-8
o-phenyl (2,4-dichlorophenyl)carbamothioate
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane at 20℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1,4-diaza-bicyclo[2.2.2]octane / toluene 2: benzene-1,3,5-tricarboxylic acid / dichloromethane View Scheme | |
| Multi-step reaction with 2 steps 1: 1,4-diaza-bicyclo[2.2.2]octane / toluene 2: bis(trichloromethyl) carbonate / dichloromethane View Scheme | |
| Multi-step reaction with 2 steps 1: tetrahydrofuran / Reflux 2: sodium hydroxide / dichloromethane / 1 h / 20 °C View Scheme |
- 554-00-7
2,4-Dichloroaniline
- 1005-56-7
phenylcarbonochloridothioate
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane at 0 - 20℃; for 73h; | 21% |
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With sulfuric acid Destillieren mit Wasserdampf; |
- 7664-93-9
sulfuric acid
- 13528-25-1
N-(2,4-dichlorophenyl)-N'-phenylthiourea
A
- 103-72-0
phenyl isothiocyanate
B
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| Destillieren des Gemisches mit Wasserdampf; |
- 6590-96-1
2, 4-dichlorophenyl isothiocyanate
| Conditions | Yield |
|---|---|
| Stage #1: methyl 2-((1s,4s)-4-(5-(2-hydrazinyl-2-oxoacetamido)pyridin-2-yloxy)cyclohexyl)acetate; 2, 4-dichlorophenyl isothiocyanate In N,N-dimethyl-formamide at 45℃; for 1.5h; Stage #2: With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 85℃; for 0.75h; | 100% |
Benzene,2,4-dichloro-1-isothiocyanato- Specification
The CAS register number of Benzene,2,4-dichloro-1-isothiocyanato- is 6590-96-1. It also can be called as Isothiocyanicacid, 2,4-dichlorophenyl ester (7CI,8CI) and the systematic name about this chemical is 2,4-dichloro-1-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,2,4-dichloro-1-isothiocyanato- are: (1)ACD/LogP: 4.47; (2)ACD/LogD (pH 5.5): 4.47; (3)ACD/LogD (pH 7.4): 4.47; (4)ACD/BCF (pH 5.5): 1464.37; (5)ACD/BCF (pH 7.4): 1464.37; (6)ACD/KOC (pH 5.5): 6420.54; (7)ACD/KOC (pH 7.4): 6420.54; (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: 128.5 °C; (18)Enthalpy of Vaporization: 50.69 kJ/mol; (19)Boiling Point: 288.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00396 mmHg at 25 °C.
Uses of Benzene,2,4-dichloro-1-isothiocyanato-: it can be used to produce C19H15Cl2N3OS with naphthalen-1-yl-acetic acid hydrazide. This reaction will need reagent of ethanol. This reaction needs heating. The reaction time is 1 hour. The yield is about 93%.
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When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It may cause sensitization by inhalation. When you are using it, do not breathe dust. 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. 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: Clc1cc(Cl)ccc1\N=C=S
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
(3)InChIKey: WVBNZZHGECFCSH-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
(5)Std. InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N
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