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| CAS No.: | 590-42-1 |
|---|---|
| Name: | TERT-BUTYL ISOTHIOCYANATE |
| Article Data: | 63 |
| Molecular Structure: | |
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| Formula: | C5H9NS |
| Molecular Weight: | 115.199 |
| Synonyms: | Isothiocyanicacid, tert-butyl ester (6CI,7CI,8CI);1,1-Dimethylethyl isothiocyanate;2-Isothiocyanato-2-methylpropane;tert-Butyl isothiocyanate; |
| EINECS: | 209-682-6 |
| Density: | 0.89 g/cm3 |
| Melting Point: | 8-11 °C |
| Boiling Point: | 141.6 °C at 760 mmHg |
| Flash Point: | 38.3 °C |
| Solubility: | Reacts with water. |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 T
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| Risk Codes: | 34-23/24/25-10-36/37 |
| Safety: | 45-38-36/37/39-28A-26-16-27 |
| Transport Information: | UN 2929 |
| PSA: | 44.45000 |
| LogP: | 1.88770 |
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Specification
The Propane, 2-isothiocyanato-2-methyl-, with the CAS registry number of 590-42-1, is also known as 2-Isothiocyanato-2-methyl-propan. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. Its EINECS registry number is 209-682-6. This chemical's molecular formula is C5H9NS and molecular weight is 115.2. What's more, its IUPAC name is 2-Isothiocyanato-2-methylpropane. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxides, moisture, alcohol, amine.
Physical properties about Propane, 2-isothiocyanato-2-methyl- are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.11; (6)ACD/BCF (pH 7.4): 26.11; (7)ACD/KOC (pH 5.5): 359.58; (8)ACD/KOC (pH 7.4): 359.58; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 35.94 cm3; (15)Molar Volume: 128.6 cm3; (16)Surface Tension: 25.1 dyne/cm; (17)Density: 0.89 g/cm3; (18)Flash Point: 38.3 °C; (19)Enthalpy of Vaporization: 36.32 kJ/mol; (20)Boiling Point: 141.6 °C at 760 mmHg; (21)Vapour Pressure: 7.26 mmHg at 25 °C.
Preparation: this chemical is prepared by N-Hydroxy-2, 2-dimethyl-propionimidoyl chloride at ambient temperature. This reaction needs reagents Thiourea and Et3N. Meanwhile, it needs solvent Tetrahydrofuran. The yield is about 98 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 1, 3, 5-Tris[2-(3-t-butylthioureido)ethyl]-2, 4, 6-triethylbenzene by heating. This reaction needs solvent Methanol. The reaction time is 6 hours. The yield is about 76 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system. And it is toxic by inhalation, in contact with skin and if swallowed. In addition, it may cause burns on contact. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is flammable, it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/C(C)(C)C
(2) InChI: InChI=1/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
(3) InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYAZ