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| CAS No.: | 78485-37-7 |
|---|---|
| Name: | Ethyl 2-chloro-6-benzothiazolecarboxylate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C10H8ClNO2S |
| Molecular Weight: | 241.698 |
| Synonyms: | 2-Chlorobenzothiazole-6-carboxylicacid ethyl ester;Ethyl 2-chlorobenzo[d]thiazole-6-carboxylate; |
| Density: | 1.400 g/cm3 |
| Melting Point: | 90-92 °C |
| Boiling Point: | 340.5 °C at 760 mmHg |
| Flash Point: | 159.7 °C |
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- Total:34 Page 1 of 1 1
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Specification
The Ethyl 2-chloro-6-benzothiazolecarboxylate, with the CAS registry number 78485-37-7, is also known as 2-Chlorobenzothiazole-6-carboxylic acid ethyl ester. This chemical's molecular formula is C10H8ClNO2S and molecular weight is 241.69. Its IUPAC name is called ethyl 2-chloro-1,3-benzothiazole-6-carboxylate.
Physical properties of Ethyl 2-chloro-6-benzothiazolecarboxylate: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 564.13; (6)ACD/BCF (pH 7.4): 564.13; (7)ACD/KOC (pH 5.5): 3243.69; (8)ACD/KOC (pH 7.4): 3243.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.635; (13)Molar Refractivity: 61.87 cm3; (14)Molar Volume: 172.6 cm3; (15)Surface Tension: 54.4 dyne/cm; (16)Density: 1.4 g/cm3; (17)Flash Point: 159.7 °C; (18)Enthalpy of Vaporization: 58.4 kJ/mol; (19)Boiling Point: 340.5 °C at 760 mmHg; (20)Vapour Pressure: 8.58E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC2=C(C=C1)N=C(S2)Cl
(2)InChI: InChI=1S/C10H8ClNO2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3
(3)InChIKey: XISSCVMIXDMKLH-UHFFFAOYSA-N