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| CAS No.: | 886372-05-0 |
|---|---|
| Name: | 4-CHLORO-6-METHYL-NICOTINIC ACID METHYL ESTER |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C8H8ClNO2 |
| Molecular Weight: | 185.61 |
| Synonyms: | METHYL 4-CHLORO-6-METHYLNICOTINATE;4-chloro-6-methyl-nicotinic acid methyl ester;QC-9084;4-Chloro-6-methyl-3-pyridinecarboxylic acid methyl ester; |
| Density: | 1.247 g/cm3 |
| Boiling Point: | 242.7 °C at 760 mmHg |
| Flash Point: | 100.6 °C |
| PSA: | 39.19000 |
| LogP: | 1.83000 |
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- Total:30 Page 1 of 1 1
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Specification
The 4-Chloro-6-methylnicotinic acid methyl ester, with CAS registry number 886372-05-0, has the systematic name of methyl 4-chloro-6-methylpyridine-3-carboxylate. Besides this, it is also called 3-pyridinecarboxylic acid, 4-chloro-6-methyl-, methyl ester. And the chemical formula of this chemical is C8H8ClNO2.
Physical properties of 4-Chloro-6-methylnicotinic acid methyl ester: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.82; (6)ACD/BCF (pH 7.4): 7.83; (7)ACD/KOC (pH 5.5): 151.64; (8)ACD/KOC (pH 7.4): 151.79; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 45.83 cm3; (15)Molar Volume: 148.7 cm3; (16)Polarizability: 18.17×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 100.6 °C; (20)Enthalpy of Vaporization: 47.97 kJ/mol; (21)Boiling Point: 242.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0335 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C)ncc1C(=O)OC
(2)InChI: InChI=1/C8H8ClNO2/c1-5-3-7(9)6(4-10-5)8(11)12-2/h3-4H,1-2H3
(3)InChIKey: VAKBQHRUUZLSLW-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(9)6(4-10-5)8(11)12-2/h3-4H,1-2H3
(5)Std. InChIKey: VAKBQHRUUZLSLW-UHFFFAOYSA-N