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| CAS No.: | 621-83-0 |
|---|---|
| Name: | BENZYLTHIOUREA |
| Molecular Structure: | |
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| Formula: | C8H10N2S |
| Molecular Weight: | 166.247 |
| Synonyms: | Thiourea,(phenylmethyl)- (9CI);Urea, 1-benzyl-2-thio- (6CI,7CI,8CI);1-Benzylthiourea;Benzylthiourea;N-Benzylthiourea;NSC 15510; |
| EINECS: | 210-709-9 |
| Density: | 1.189 g/cm3 |
| Melting Point: | 163-165 °C |
| Boiling Point: | 300.9 °C at 760 mmHg |
| Flash Point: | 135.8 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; |
| Risk Codes: | 22 |
| Safety: | 22-36/37 |
| PSA: | 70.14000 |
| LogP: | 2.11100 |
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- Total:24 Page 1 of 1 1
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Specification
This chemical is called Benzylthiourea, and its CAS registry number is 621-83-0. With the molecular formula of C8H10N2S, its molecular weight is 166.24.
Other characteristics of the Benzylthiourea can be summarised as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.8; (6)ACD/BCF (pH 7.4): 3.8; (7)ACD/KOC (pH 5.5): 90.54; (8)ACD/KOC (pH 7.4): 90.54; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 50.22 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 19.9×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.189 g/cm3; (19)Flash Point: 135.8 °C; (20)Enthalpy of Vaporization: 54.1 kJ/mol; (21)Boiling Point: 300.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00109 mmHg at 25°C.
Production method of this chemical: The Benzylthiourea could be obtained by the reactants of benzylamine; hydrochloride and ocyanic acid; potassium salt. This reaction needs the solvent of tetrahydrofuran. The yield is 91 %. The other condition is heating.
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Uses of this chemical: The Benzylthiourea could react with 2-chloro-cyclohexanone, and obtain the benzyl-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-amine. This reaction needs the solvent of ethanol. The yield is 58 %. In addition, this reaction should be taken for 12 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation. Do not breathe dust. Wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
1.SMILES: S=C(NCc1ccccc1)N
2.InChI: InChI=1/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
3.InChIKey: UCGFRIAOVLXVKL-UHFFFAOYAY