Name: 2-(2-BENZOTHIAZOLYL)ACETIC ACID ETHYL ESTER
SKU: 29182-42-1

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Basic Information

Molecular Structure:
CAS No.:	29182-42-1
Name:	2-(2-BENZOTHIAZOLYL)ACETIC ACID ETHYL ESTER
Article Data:	27

Formula:	C₁₁H₁₁NO₂S
Molecular Weight:	221.28
Synonyms:	Ethyl(benzothiazol-2-yl)acetate;Ethyl 2-(2-benzothiazolyl)acetate;Ethyl2-(benzothiazol-2-yl)acetate;Ethyl 2-benzothiazoleacetate;NSC 621357;2-Benzothiazoleacetic acid, ethyl ester;Ethyl 1,3-benzothiazol-2-ylacetate;
Density:	1.26 g/cm³
Boiling Point:	331 °C at 760 mmHg
Flash Point:	154 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	67.43000
LogP:	2.40190

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Specification

The 2-Benzothiazoleaceticacid, ethyl ester, with the CAS registry number 29182-42-1, has the systematic name of ethyl 1,3-benzothiazol-2-ylacetate. It is a kind of yellow oil or crystal, and belongs to the proudct category of Benzothiazole. And the molecular formula of this chemical is C₁₁H₁₁NO₂S.

The physical properties of 2-Benzothiazoleaceticacid, ethyl ester are as following: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 67.43 Å²; (7)Index of Refraction: 1.613; (8)Molar Refractivity: 61.16 cm³; (9)Molar Volume: 175.5 cm³; (10)Polarizability: 24.24×10^-24cm³; (11)Surface Tension: 51 dyne/cm; (12)Density: 1.26 g/cm³; (13)Flash Point: 154 °C; (14)Enthalpy of Vaporization: 57.36 kJ/mol; (15)Boiling Point: 331 °C at 760 mmHg; (16)Vapour Pressure: 0.00016 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and 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(OCC)Cc1nc2ccccc2s1
(2)InChI: InChI=1/C11H11NO2S/c1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h3-6H,2,7H2,1H3
(3)InChIKey: VYMJUZXFYAREJY-UHFFFAOYAM