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| CAS No.: | 2392-68-9 |
|---|---|
| Name: | 3-CHLOROPHENYL ISOTHIOCYANATE |
| Article Data: | 38 |
| Molecular Structure: | |
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|
|
| Formula: | C7H4ClNS |
| Molecular Weight: | 169.634 |
| Synonyms: | Isothiocyanicacid, m-chlorophenyl ester (6CI,7CI,8CI);1-Chloro-3-isothiocyanatobenzene;3-Chlorophenyl isothiocyanate;NSC 132371;m-Chlorophenyl isothiocyanate; |
| EINECS: | -0 |
| Density: | 1.21 g/cm3 |
| Boiling Point: | 249.5 °C at 760 mmHg |
| Flash Point: | 117.4 °C |
| Solubility: | 33.93mg/L(25 oC) |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 T, Xn
|
| Risk Codes: | 42-36/37/38-23/24/25-20/21/22 |
| Safety: | 45-36/37/39-26-37/39 |
| PSA: | 44.45000 |
| LogP: | 3.07430 |
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Specification
The Benzene,1-chloro-3-isothiocyanato-, with the CAS registry number 2392-68-9, is also known as Isothiocyanic acid, 3-chlorophenyl ester. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C7H4ClNS and molecular weight is 169.63136. Its IUPAC name is called 1-chloro-3-isothiocyanatobenzene. This chemical is clear yellow liquid. Its classification code is Drug / Therapeutic Agent.
Physical properties of Benzene,1-chloro-3-isothiocyanato-: (1)ACD/LogP: 3.95; (2)ACD/LogD (pH 5.5): 3.95; (3)ACD/LogD (pH 7.4): 3.95; (4)ACD/BCF (pH 5.5): 596.23; (5)ACD/BCF (pH 7.4): 596.23; (6)ACD/KOC (pH 5.5): 3374.77; (7)ACD/KOC (pH 7.4): 3374.77; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 47.23 cm3; (12)Molar Volume: 139.2 cm3; (13)Surface Tension: 38.6 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 117.4 °C; (16)Enthalpy of Vaporization: 46.7 kJ/mol; (17)Boiling Point: 249.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0361 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-chloro-aniline and thiocarbonyl dichloride. This reaction will need reagent water and chloroform.
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Uses of Benzene,1-chloro-3-isothiocyanato-: it can be used to produce 1-(3-chloro-phenyl)-3-pyridin-2-yl-thiourea by heating. This reaction will need reagent aq. ethanol with reaction time of 1 hour. The yield is about 75%.
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When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels cause damage to health. It also may cause damage to health. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. 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)Canonical SMILES: C1=CC(=CC(=C1)Cl)N=C=S
(2)InChI: InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
(3)InChIKey: WGXCKFMVBAOIFH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | intraperitoneal | 100mg/kg (100mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966. |