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| CAS No.: | 591-82-2 |
|---|---|
| Name: | ISOBUTYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C5H9NS |
| Molecular Weight: | 115.199 |
| Synonyms: | Isothiocyanicacid, isobutyl ester (6CI,7CI,8CI);2-Methyl-1-propyl isothiocyanate;2-Methylpropyl isothiocyanate;Isobutyl isothiocyanate; |
| EINECS: | 209-733-2 |
| Density: | 0.92 g/cm3 |
| Boiling Point: | 163.3 °C at 760 mmHg |
| Flash Point: | 44.2 °C |
| Solubility: | Hydrolyzes with water. |
| Hazard Symbols: | R10:Flammable.; R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to e |
| Risk Codes: | 10-23/24/25 |
| Safety: | 16-26-36/37/39 |
| Transport Information: | UN 1992 |
| PSA: | 44.45000 |
| LogP: | 1.74520 |
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Specification
The Propane, 1-isothiocyanato-2-methyl-, with the CAS registry number of 591-82-2, is also known as Isobutyl isothiocyanate. Its EINECS registry number is 209-733-2. This chemical's molecular formula is C5H9NS and molecular weight is 115.2. What's more, its IUPAC name is 1-Isothiocyanato-2-methylpropane. This chemical's classification code is Mutation Data.
Physical properties about Propane, 1-isothiocyanato-2-methyl- are: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.9; (6)ACD/BCF (pH 7.4): 35.9; (7)ACD/KOC (pH 5.5): 451.56; (8)ACD/KOC (pH 7.4): 451.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 35.59 cm3; (15)Molar Volume: 124.1 cm3; (16)Surface Tension: 26.1 dyne/cm; (17)Density: 0.92 g/cm3; (18)Flash Point: 44.2 °C; (19)Enthalpy of Vaporization: 38.34 kJ/mol; (20)Boiling Point: 163.3 °C at 760 mmHg; (21)Vapour Pressure: 2.72 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Carbon disulfide with N-Isobutyltrifluoroacetamide. The reaction needs reagent solid NaOH/K2CO3 and solvent Acetonitrile. The reaction time is 80 minutes with reaction temperature of 25 °C. The yield is about 69 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2-(2-Methoxy-phenyl)-thiazolidine-3-carbothioic acid isobutyl-amide by heating. The reaction needs reagent 4-Dimethylaminopyridine and solvent Dimethylformamide. The reaction time is 4 hours. The yield is about 55 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic by inhalation, in contact with skin and if swallowed. 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 highly flammable, and 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/CC(C)C
(2) InChI: InChI=1/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
(3) InChIKey: NSDDRJXKROCWRZ-UHFFFAOYAG