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Name
ETHYL 2-CHLOROISONICOTINATE
- EINECS
- CAS No. 54453-93-9
- Article Data12
- CAS DataBase
- Density 1.245 g/cm3
- Solubility
- Melting Point
- Formula C8H8ClNO2
- Boiling Point 269.2 °C at 760 mmHg
- Molecular Weight 185.61
- Flash Point 116.6 °C
- Transport Information
- Appearance
- Safety 26-36/37/39
-
Risk Codes
Xi:;
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 2-Chloroisonicotinicacid ethyl ester;Ethyl 2-chloro-4-pyridinecarboxylate;Ethyl2-chloroisonicotinate;
- PSA 39.19000
- LogP 1.91170
Ethyl 2-Chloroisonicotinate Specification
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
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