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| CAS No.: | 2059-76-9 |
|---|---|
| Name: | 4-IODOPHENYL ISOTHIOCYANATE |
| Article Data: | 4 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4INS |
| Molecular Weight: | 261.086 |
| Synonyms: | Isothiocyanicacid, p-iodophenyl ester (6CI,7CI,8CI);1-Iodo-4-isothiocyanatobenzene;1-Isothiocyanato-4-iodobenzene;4-Iodophenyl isothiocyanate;NSC 129262;p-Iodophenyl isothiocyanate; |
| EINECS: | -0 |
| Density: | 1.76 g/cm3 |
| Melting Point: | 70-76 °C(lit.) |
| Boiling Point: | 299.5 °C at 760 mmHg |
| Flash Point: | 134.9 °C |
| Solubility: | 23.5mg/L(25 oC) |
| Hazard Symbols: |
 Xi, T, C
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | 2811 |
| PSA: | 44.45000 |
| LogP: | 3.02550 |
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Specification
The CAS register number of Benzene,1-iodo-4-isothiocyanato- is 2059-76-9. It also can be called as 4-Iodophenylisothiocyanate and the IUPAC name about this chemical is 1-iodo-4-isothiocyanatobenzene. The molecular formula about this chemical is C7H4INS and the molecular weight is 261.08. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on. This chemcial can be used for labeling spectrin in erythrocytes with 125I.
Physical properties about Benzene,1-iodo-4-isothiocyanato- are: (1)ACD/LogP: 4.22; (2)ACD/LogD (pH 5.5): 4.22; (3)ACD/LogD (pH 7.4): 4.22; (4)ACD/BCF (pH 5.5): 950.75; (5)ACD/BCF (pH 7.4): 950.75; (6)ACD/KOC (pH 5.5): 4713.03; (7)ACD/KOC (pH 7.4): 4713.03; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45Å2; (11)Index of Refraction: 1.672; (12)Molar Refractivity: 55.28 cm3; (13)Molar Volume: 147.5 cm3; (14)Polarizability: 21.91x10-24cm3; (15)Surface Tension: 44.5 dyne/cm; (16)Flash Point: 134.9 °C; (17)Enthalpy of Vaporization: 51.79 kJ/mol; (18)Boiling Point: 299.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00212 mmHg at 25°C.
Preparation: this chemical can be prepared by [1,3]dithietan-2-ylidene-(4-iodo-phenyl)-amine. This reaction will need reagent m-chloroperbenzoic acid and solvent CHCl3. The yield is about 83%.
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Uses of Benzene,1-iodo-4-isothiocyanato-: it can be used to produce 4-{2-[3-(4-iodo-phenyl)-thioureido]-ethyl}-piperazine-1-carbothioic acid (4-iodo-phenyl)-amide at heating. This reaction will need solvent ethanol with reaction time of 4 hours. The yield is about 98%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc(\N=C=S)cc1
(2)InChI: InChI=1/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
(3)InChIKey: SNLGBRZZFRSXHA-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
(5)Std. InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N