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| CAS No.: | 6590-95-0 |
|---|---|
| Name: | 2,6-DICHLOROPHENYL ISOTHIOCYANATE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H3Cl2NS |
| Molecular Weight: | 204.08 |
| Synonyms: | Isothiocyanicacid, 2,6-dichlorophenyl ester (7CI,8CI);1,3-Dichloro-2-isothiocyanatobenzene;2,6-Dichlorophenyl isothiocyanate; |
| EINECS: | -0 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 38-42 °C(lit.) |
| Boiling Point: | 302.2 °C at 760 mmHg |
| Flash Point: | 136.5 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 3 |
| PSA: | 44.45000 |
| LogP: | 3.72770 |
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Specification
The CAS register number of Benzene,1,3-dichloro-2-isothiocyanato- is 6590-95-0. It also can be called as 2,6-Dichlorophenyl isothiocyanate and the systematic name about this chemical is 1,3-dichloro-2-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,1,3-dichloro-2-isothiocyanato- are: (1)ACD/LogP: 4.33; (2)ACD/LogD (pH 5.5): 4.33; (3)ACD/LogD (pH 7.4): 4.33; (4)ACD/BCF (pH 5.5): 1158.28; (5)ACD/BCF (pH 7.4): 1158.28; (6)ACD/KOC (pH 5.5): 5428.45; (7)ACD/KOC (pH 7.4): 5428.45; (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: 136.5 °C; (18)Enthalpy of Vaporization: 52.07 kJ/mol; (19)Boiling Point: 302.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00181 mmHg at 25 °C.
Preparation: this chemical can be prepared by 2,6-dichlorobenzohydroximoyl chloride. This reaction will need reagent of thiourea, Et3N and solvent of tetrahydrofuran. The reaction needs ambient temperature. The yield is about 100%.
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Uses of Benzene,1,3-dichloro-2-isothiocyanato-: it can be used to produce 4-methyl-πperazine-1-carbothioic acid (2,6-dichloro-phenyl)-amide with 1-methyl-πperazine. This reaction needs ambient temperature. The yield is about 99%.
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When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. 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: Clc1cccc(Cl)c1/N=C=S
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(3)InChIKey: SUCGVQHNGIQXGD-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
(5)Std. InChIKey: SUCGVQHNGIQXGD-UHFFFAOYSA-N