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211678-96-5

Basic Information
CAS No.: 211678-96-5
Name: 3-CHLOROISONICOTINIC ACID ETHYL ESTER
Article Data: 4
Molecular Structure:
Molecular Structure of 211678-96-5 (3-CHLOROISONICOTINIC ACID ETHYL ESTER)
Formula: C8H8ClNO2
Molecular Weight: 185.61
Synonyms: 3-Chloropyridine-4-carboxylic acid ethyl ester;
Density: 1.245 g/cm3
Boiling Point: 250.2 °C at 760 mmHg
Flash Point: 105.1 °C
PSA: 39.19000
LogP: 1.91170
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Specification

The Ethyl 3-chloroisonicotinate, with the CAS registry number 211678-96-5, is also known as 3-Chloropyridine-4-carboxylic acid ethyl ester. It belongs to the product category of Carboxylicester. This chemical's molecular formula is C8H8ClNO2 and molecular weight is 185.61. What's more, its systematic name is Ethyl 3-chloropyridine-4-carboxylate. 

Physical properties about Ethyl 3-chloroisonicotinate are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.83; (6)ACD/BCF (pH 7.4): 17.83; (7)ACD/KOC (pH 5.5): 273.68; (8)ACD/KOC (pH 7.4): 273.69; (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: 18.09×10-24 cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 105.1 °C; (20)Enthalpy of Vaporization: 48.75 kJ/mol; (21)Boiling Point: 250.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0219 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1ccncc1Cl
(2) InChI: InChI=1/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-5-7(6)9/h3-5H,2H2,1H3
(3) InChIKey: VNSAFDGQUZWUFE-UHFFFAOYAL