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| CAS No.: | 37831-62-2 |
|---|---|
| Name: | 4-CHLORO-NICOTINIC ACID ETHYL ESTER HYDROCHLORIDE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H8ClNO2 |
| Molecular Weight: | 185.61 |
| Synonyms: | 4-Chloronicotinicacid ethyl ester;Ethyl 4-chloronicotinoate; |
| Density: | 1.246 g/cm3 |
| Boiling Point: | 245.123 °C at 760 mmHg |
| Flash Point: | 102.047 °C |
| PSA: | 39.19000 |
| LogP: | 1.91170 |
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Specification
The Ethyl 4-chloronicotinate with cas registry number of 37831-62-2, belongs to the following product categories: (1)Esters; (2)Pyridines. It has the systematic name of ethyl 4-chloropyridine-3-carboxylate. And it is also named 3-pyridinecarboxylic acid, 4-chloro-, ethyl ester.
Physical properties about this chemical are: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 166; (8)ACD/KOC (pH 7.4): 166; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 45.645 cm3; (15)Molar Volume: 149.007 cm3; (16)Polarizability: 18.095×10-24cm3; (17)Surface Tension: 43.16 dyne/cm; (18)Enthalpy of Vaporization: 48.22 kJ/mol; (19)Vapour Pressure: 0.029 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccncc1C(=O)OCC;
(2)InChI: InChI=1/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3;
(3)InChIKey: STYWLPMGYBPSRJ-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3;
(5)Std. InChIKey: STYWLPMGYBPSRJ-UHFFFAOYSA-N