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89978-52-9

Basic Information
CAS No.: 89978-52-9
Name: ETHYL 2-BROMOISONICOTINATE
Article Data: 7
Molecular Structure:
Molecular Structure of 89978-52-9 (ETHYL 2-BROMOISONICOTINATE)
Formula: C8H8BrNO2
Molecular Weight: 230.061
Synonyms: Isonicotinicacid, 2-bromo-, ethyl ester (7CI);2-Bromo-4-pyridinecarboxylic acid ethylester;2-Bromoisonicotinic acid ethyl ester;Ethyl2-bromo-4-pyridinecarboxylate;Ethyl 2-bromoisonicotinate;
Density: 1.501 g/cm3
Boiling Point: 282.9 °C at 760 mmHg
Flash Point: 124.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36
Safety: 26
PSA: 39.19000
LogP: 2.02080
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    89978-52-9

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Specification

The 4-Pyridinecarboxylicacid, 2-bromo-, ethyl ester, with CAS registry number 89978-52-9, belongs to the following product category: Pyridines. It has the systematic name of ethyl 2-bromopyridine-4-carboxylate. And the chemical formula of this chemical is C8H8BrNO2.

Physical properties of 4-Pyridinecarboxylicacid, 2-bromo-, ethyl ester: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 39.19 Å2; (7)Index of Refraction: 1.544; (8)Molar Refractivity: 48.44 cm3; (9)Molar Volume: 153.2 cm3; (10)Polarizability: 19.2×10-24cm3; (11)Surface Tension: 44.8 dyne/cm; (12)Density: 1.501 g/cm3; (13)Flash Point: 124.9 °C; (14)Enthalpy of Vaporization: 52.17 kJ/mol; (15)Boiling Point: 282.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00327 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccnc(c1)Br
(2)InChI: InChI=1/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
(3)InChIKey: SBNQZJXLQLUESH-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
(5)Std. InChIKey: SBNQZJXLQLUESH-UHFFFAOYSA-N