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| CAS No.: | 2345-38-2 |
|---|---|
| Name: | (TRIMETHYLSILYL)ACETIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C5H12O2Si |
| Molecular Weight: | 132.235 |
| Synonyms: | Aceticacid, (trimethylsilyl)- (7CI,8CI,9CI);(Trimethylsilyl)acetic acid; |
| EINECS: | 219-067-4 |
| Density: | 0.935 g/cm3 |
| Melting Point: | 39-42 °C(lit.) |
| Boiling Point: | 178.088 °C at 760 mmHg |
| Flash Point: | 61.506 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3261 |
| PSA: | 37.30000 |
| LogP: | 1.40920 |
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Specification
This chemical is called (Trimethylsilyl)acetic acid, and it can also be named as Acetic acid, 2-(trimethylsilyl)-. With the molecular formula of C5H12O2Si, its molecular weight is 132.23. The CAS registry number of this chemical is 2345-38-2, and its product categories are Si (Classes of Silicon Compounds); Si-(C)4 Compounds; Silicon Compounds (for Synthesis); Synthetic Organic Chemistry; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Additionally, this chemical should be stored at the temperature of 2-8°C.
Other characteristics of the (Trimethylsilyl)acetic acid can be summarised as followings: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.77; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 35.49 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 14.07×10-24cm3; (17)Surface Tension: 23.6 dyne/cm; (18)Density: 0.934 g/cm3; (19)Flash Point: 61.5 °C; (20)Enthalpy of Vaporization: 45.69 kJ/mol; (21)Boiling Point: 178.1 °C at 760 mmHg; (22)Vapour Pressure: 0.475 mmHg at 25°C.
Production method of this chemical: The (Trimethylsilyl)acetic acid could be obtained by the reactant of Trimethylsilylessigsaeuretrimethylsilylester. This reaction needs the reagent of 20percent NH4Cl, and the solvent of tetrahydrofuran. The yield is 61 %. In addition, this reaction should be taken for 6 hours at the ambient temperature.
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Uses of this chemical: The Trimethylsilylacetylchlorid could be obtained by the reactant of (Trimethylsilyl)acetic acid. This reaction needs the reagent of thionyl chloride, and the solvent of petroleum ether. The yield is 83 %. This reaction should be taken for 1 hour at the temperature of 45-50 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)C[Si](C)(C)C
2.InChI: InChI=1/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7)
3.InChIKey: JDMMZVAKMAONFU-UHFFFAOYAB
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 3gm/kg (3000mg/kg) | European Patent Application. Vol. #0008130, |