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Name |
Ethyl 2-Chloroisonicotinate |
EINECS | N/A |
CAS No. | 54453-93-9 | Density | 1.245 g/cm3 |
PSA | 39.19000 | LogP | 1.91170 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H8ClNO2 | Boiling Point | 269.2 °C at 760 mmHg |
Molecular Weight | 185.61 | Flash Point | 116.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes |
Xi:; |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2-Chloroisonicotinicacid ethyl ester;Ethyl 2-chloro-4-pyridinecarboxylate;Ethyl2-chloroisonicotinate; |
Article Data | 12 |
The IUPAC name of Ethyl 2-Chloroisonicotinate is ethyl 2-chloropyridine-4-carboxylate. With the CAS registry number 54453-93-9, it is also named as 4-Pyridinecarboxylicacid, 2-chloro-, ethyl ester. The product's categories are Pyridine; Pyridines. In addition, its molecular formula is C8H8ClNO2 and its molecular weight is 185.61.
The other characteristics of Ethyl 2-Chloroisonicotinate can be summarized as: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 25.21; (6)ACD/BCF (pH 7.4): 25.21; (7)ACD/KOC (pH 5.5): 350.66; (8)ACD/KOC (pH 7.4): 350.66; (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: 1.524; (14)Molar Refractivity: 45.64 cm3; (15)Molar Volume: 149 cm3; (16)Polarizability: 18.09×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 116.6 °C; (20)Enthalpy of Vaporization: 50.73 kJ/mol; (21)Boiling Point: 269.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00736 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CCOC(=O)c1ccnc(c1)Cl
(2)InChI: InChI=1/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
(3)InChIKey: IGRLNCOFYMWKBU-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
(5)Std. InChIKey: IGRLNCOFYMWKBU-UHFFFAOYSA-N