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CAS No.: | 350597-49-8 |
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Name: | 5-CHLORO-2-METHYL-NICOTINIC ACID METHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H8ClNO2 |
Molecular Weight: | 185.61 |
Synonyms: | 3-Pyridinecarboxylic acid, 5-chloro-2-methyl-, methyl ester;Methyl 5-chloro-2-methylnicotinate; |
Density: | 1.248 g/cm3 |
Melting Point: | 45-47℃ |
Boiling Point: | 233.5 °C at 760 mmHg |
Flash Point: | 95 °C |
PSA: | 39.19000 |
LogP: | 1.83000 |
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The 5-Chloro-2-methylnicotinic acid methyl ester, with the CAS registry number 350597-49-8, is also known as Methyl 5-chloro-2-methylnicotinate. This chemical's molecular formula is C8H8ClNO2 and molecular weight is 185.61. What's more, its systematic name is methyl 5-chloro-2-methylpyridine-3-carboxylate.
Physical properties of 5-Chloro-2-methylnicotinic acid methyl ester are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/BCF (pH 5.5): 29.95; (5)ACD/BCF (pH 7.4): 29.96; (6)ACD/KOC (pH 5.5): 396.66; (7)ACD/KOC (pH 7.4): 396.71; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 39.19 Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 45.83 cm3; (14)Molar Volume: 148.7 cm3; (15)Surface Tension: 42.4 dyne/cm; (16)Density: 1.247 g/cm3; (17)Flash Point: 95 °C; (18)Enthalpy of Vaporization: 47.02 kJ/mol; (19)Boiling Point: 233.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0558 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(Cl)cnc1C
(2)InChI: InChI=1S/C8H8ClNO2/c1-5-7(8(11)12-2)3-6(9)4-10-5/h3-4H,1-2H3
(3)InChIKey: KYEIGXOFICMHDP-UHFFFAOYSA-N