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CAS No.: | 51076-95-0 |
---|---|
Name: | 2-Chloro-1,1,1-triethoxyethane |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H17ClO3 |
Molecular Weight: | 196.674 |
Synonyms: | Orthoaceticacid, chloro-, triethyl ester (4CI);1-Chloro-2,2,2-triethoxyethane;Ethane,2-chloro-1,1,1-triethoxy-;Ethyl orthochloroacetate;NSC 203073;Triethyl 2-chloroorthoacetate; |
Density: | 1.029 g/cm3 |
Melting Point: | 60-68 °C |
Boiling Point: | 210.473 °C at 760 mmHg |
Flash Point: | 64.07 °C |
Appearance: | clear colourless liquid |
Hazard Symbols: | Xn,F,Xi |
Risk Codes: | 11-22-36/37/38 |
Safety: | 16-26-36-37/39 |
Transport Information: | UN 1993 |
PSA: | 27.69000 |
LogP: | 1.98850 |
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2-Chloro-1,1,1-triethoxyethane is an organic compound with the formula C8H17ClO3, and its systematic name is the same with the product name. With the CAS registry number 51076-95-0, it is also named as 1-Chloro-2,2,2-triethoxyethane. It belongs to the product category of Orthoesters. In addition, the molecular weight is 196.67. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 2-Chloro-1,1,1-triethoxyethane are: (1)ACD/LogP: 2.444; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.42; (6)ACD/BCF (pH 7.4): 42.42; (7)ACD/KOC (pH 5.5): 508.86; (8)ACD/KOC (pH 7.4): 508.86; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 49.162 cm3; (15)Molar Volume: 191.11 cm3; (16)Polarizability: 19.489×10-24cm3; (17)Surface Tension: 28.86 dyne/cm; (18)Density: 1.029 g/cm3; (19)Flash Point: 64.07 °C; (20)Enthalpy of Vaporization: 42.853 kJ/mol; (21)Boiling Point: 210.473 °C at 760 mmHg; (22)Vapour Pressure: 0.28 mmHg at 25°C.
Preparation: this chemical can be prepared by ethanol and 2-chloro-acetimidic acid ethyl ester; hydrochloride. This reaction time is 26 hours. The yield is about 58%.
Uses of 2-Chloro-1,1,1-triethoxyethane: it can be used to produce 5-bromo-2-chloromethyl-benzothiazole. It will need reagent ethanol. The yield is about 88%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is irritating to eyes, respiratory system and skin. What's more, it is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(OCC)(OCC)OCC
(2)Std. InChI: InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
(3)Std. InChIKey: URFKLQSFBXBOQU-UHFFFAOYSA-N