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| CAS No.: | 4947-89-1 |
|---|---|
| Name: | 3-Chlorophenylthiourea |
| Article Data: | 37 |
| Molecular Structure: | |
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|
|
| Formula: | C7H7ClN2S |
| Molecular Weight: | 186.665 |
| Synonyms: | 3-Chlorophenyl thiourea; |
| Density: | 1.441g/cm3 |
| Melting Point: | 137-138 °C |
| Boiling Point: | 296.7 °C at 760 mmHg |
| Flash Point: | 133.2 °C |
| Appearance: | Almost whte crystals and chunks |
| Hazard Symbols: |
 T, T+
|
| Risk Codes: | 36/37/38-28 |
| Safety: | 45-36/37/39-28-22 |
| PSA: | 70.14000 |
| LogP: | 2.76880 |
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Specification
The Thiourea,N-(3-chlorophenyl)-, with the CAS registry number 4947-89-1, is also known as 3-Chlorophenyl thiourea. This chemical's molecular formula is C7H7ClN2S and molecular weight is 186.66. What's more, its systematic name is called 1-(3-Chlorophenyl)thiourea. Its classification codes are Agricultural Chemical, Experimental pesticide, Unspecified / Unclassified pesticide.
Physical properties about this chemical are: (1)ACD/LogP: 1.76; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.81; (6)ACD/BCF (pH 7.4): 12.81; (7)ACD/KOC (pH 5.5): 216.01; (8)ACD/KOC (pH 7.4): 216; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 51.58 cm3; (15)Molar Volume: 129.5 cm3; (16)Surface Tension: 72.2 dyne/cm; (17)Density: 1.441 g/cm3; (18)Flash Point: 133.2 °C; (19)Enthalpy of Vaporization: 53.65 kJ/mol; (20)Boiling Point: 296.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00141 mmHg at 25°C; (22)Melting Point: 137-138 °C.
Preparation of Thiourea,N-(3-chlorophenyl)-: this chemical can be prepared by 1-Benzoyl-3-(3-chlorophenyl)-2-thiourea.
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This reaction needs reagent 2.0 N aq. NaOH and solvent Tetrahydrofuran at the condition of heating. The reaction time is 3 hours.
Uses of Thiourea,N-(3-chlorophenyl)-: it is used to produce other chemicals. For example, it is used to produce 3-Chloro-aniline and Formic acid-(3-chloro-anilide).
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The reaction occurs with solvent Ethanol and catalyst Raney nickel at the condition of heating. The yield is 38%.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at very low levels. It is irritating to eyes, respiratory system and skin. And it is Very toxic if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And you should not breathe dust. After contacting with skin, wash immediately with plenty of proper drugs. In addition, if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(NC(=S)N)ccc1
(2) InChI: InChI=1/C7H7ClN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
(3) InChIKey: LSYZRUOXXOTVAV-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 25mg/kg (25mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947. |