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181866-50-2

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Basic Information
CAS No.: 181866-50-2
Name: 4'-METHOXY-2,2':6',2''-TERPYRIDINE
Article Data: 3
Molecular Structure:
Molecular Structure of 181866-50-2 (4'-METHOXY-2,2':6',2''-TERPYRIDINE)
Formula: C16H13N3O
Molecular Weight: 263.299
Synonyms: 4'-Methoxy-2,2':6',2''-terpyridine;
Density: 1.177 g/cm3
Melting Point: 56-57 °C
Boiling Point: 420.394 °C at 760 mmHg
Flash Point: 151.827 °C
PSA: 47.90000
LogP: 3.21420
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  • 2,2':6',2''-Terpyridine,4'-methoxy- (9CI)

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Specification

The 2,2':6',2''-Terpyridine,4'-methoxy- (9CI), also known as 4'-Methoxy-2,2':6',2''-terpyridine, is the organic compound with the formula C16H13N3O. With the CAS registry number 181866-50-2, its systematic name is called 4'-methoxy-2,2':6',2''-terpyridine.

Physical properties of 2,2':6',2''-Terpyridine,4'-methoxy- (9CI): (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 20; (5)ACD/BCF (pH 7.4): 23; (6)ACD/KOC (pH 5.5): 282; (7)ACD/KOC (pH 7.4): 331; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.599; (11)Molar Refractivity: 76.389 cm3; (12)Molar Volume: 223.676 cm3; (13)Surface Tension: 49.435 dyne/cm; (14)Density: 1.177 g/cm3; (15)Flash Point: 151.827 °C; (16)Enthalpy of Vaporization: 64.811 kJ/mol; (17)Boiling Point: 420.394 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(nc(c1)c2ccccn2)c3ccccn3
(2)InChI: InChI=1/C16H13N3O/c1-20-12-10-15(13-6-2-4-8-17-13)19-16(11-12)14-7-3-5-9-18-14/h2-11H,1H3
(3)InChIKey: PUYDFMFBJXKHSQ-UHFFFAOYAN