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| CAS No.: | 538-28-3 |
|---|---|
| Name: | 2-Benzyl-2-thiopseudourea hydrochloride |
| Article Data: | 27 |
| Molecular Structure: | |
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|
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| Formula: | C8H10N2S.HCl |
| Molecular Weight: | 202.708 |
| Synonyms: | Carbamimidothioicacid, phenylmethyl ester, monohydrochloride (9CI);Pseudourea, 2-benzyl-2-thio-,hydrochloride (7CI);Pseudourea, 2-benzyl-2-thio-, monohydrochloride (8CI);2-Benzyl-2-thiopseudourea hydrochloride;BTKh;Benzituron;Benzylisothioureahydrochloride;Benzylisothiouronium chloride;Benzylisothiuronium chloride;S-Benzylisothiourea hydrochloride;S-Benzylisothiouronium chloride;S-Benzylisothiouronium hydrochloride;S-Benzylisothiuronium chloride;S-Benzylthioformamidine hydrochloride;S-Benzylthiopseudourea hydrochloride;S-Benzylthiourea hydrochloride;S-Benzylthiouronium chloride;S-Benzylthiuronium chloride;U 19451A; |
| EINECS: | 208-688-6 |
| Melting Point: | 177-179 °C |
| Boiling Point: | 283.2 °C at 760 mmHg |
| Flash Point: | 125.1 °C |
| Solubility: | 250 g/L (15 ºC) |
| Appearance: | off-white to light beige crystalline powder |
| Hazard Symbols: |
 T
|
| Risk Codes: | 25 |
| Safety: | 36/37/39-45-28A |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 75.17000 |
| LogP: | 3.41530 |
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| Conditions | Yield |
|---|---|
| for 24h; Heating; | 97% |
| In ethanol at 95℃; for 2h; | 86% |
| In ethanol for 4h; Heating; | 85% |
| Conditions | Yield |
|---|---|
| Stage #1: thiourea With hydrogenchloride In ethanol; water for 0.5h; Stage #2: benzyl bromide In methanol; ethanol; water | 93% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride 2.) MeOH; Multistep reaction; |
- 538-28-3
S-benzylisothiourea hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride / pyridine / Ambient temperature 2: 85 percent / ethanol / 4 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature; | 98% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature; | 96.7% |
| Conditions | Yield |
|---|---|
| With tert-butylhypochlorite In water; acetonitrile at 0 - 20℃; | 96% |
| With hydrogenchloride; sodium chlorite In acetonitrile at 10 - 20℃; for 0.5h; Solvent; Time; Green chemistry; | 82% |
| With hydrogenchloride; iodosylbenzene for 0.0833333h; | 65% |
- 538-28-3
S-benzylisothiourea hydrochloride
- 70-11-1
α-bromoacetophenone
- 2408-88-0
2-benzylsulfanyl-1-phenylethanone
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature; | 96% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature; | 96% |
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Chemistry
Molecular Formula: C8H11ClN2S
Molar mass: 202.7 g/mol
EINECS: 208-688-6
Flash Point: 125.1 °C
Boiling Point: 283.2 °C at 760 mmHg
Vapour Pressure: 0.0032 mmHg at 25°C
Melting point: 172-177 °C
Water solubility: 250 g/L (15 ºC)
Sensitive: Hygroscopic
Appearance: Off-white to light beige crystalline powder
Product categories: Sulphur Derivatives
Structure of Benzylisothiourea hydrochloride (538-28-3):
H-Bond Donor: 3
H-Bond Acceptor: 2
Systematic Name:Benzylsulfanylformamidine hydrochloride
SMILES: Cl.S(C(=[N@H])N)Cc1ccccc1
InChI: InChI=1/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKey: WJAASTDRAAMYNK-UHFFFAOYAY
Std. InChI: InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
Std. InChIKey: WJAASTDRAAMYNK-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:150 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 90 (1947),260. | ||
| 2. | ipr-mus LD50:50 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . | ||
| 3. | scu-mus LDLo:80 mg/kg | NDRC** National Defense Research Committee, Office of Scientific Research and Development, Progress Report No. 9-4-1-9,43 . | ||
| 4. | ivn-mus LD50:32 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00167 . |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by ingestion, intraperitoneal, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl, SOx, and NOx.
Hazard Codes: T.gif){kind=small}
Risk Statements:
25: Toxic if swallowed
Safety Statements:
28A After contact with skin, wash immediately with plenty of water.
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
Specification
Benzylisothiourea hydrochloride (538-28-3) also can be called Pseudourea, 2-benzyl-2-thio-, hydrochloride ; Pseudourea, 2-benzyl-2-thio-, monohydrochloride ; Carbamimidothioic Acid Phenylmethyl Ester Monohydrochloride ; S-Benzylthiouronium chloride ; S-Benzylthiopseudourea hydrochloride ;Pseudourea, 2-thio-2-benzyl-, hydrochloride ; S-Benzylthiuronium chloride ;and 2-Benzyl-2-thiopseudourea hydrochloride .It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product : Wash mouth out with water,and get medical aid immediately.
In addition, Benzylisothiourea hydrochloride (538-28-3) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials.And also prevent it to broken down into hazardous decomposition products: hydrogen chloride, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.