CAS No.15268-31-2,3-ISOCYANATOPYRIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15268-31-2
Name:	3-ISOCYANATOPYRIDINE
Article Data:	46

Formula:	C₆H₄N₂O
Molecular Weight:	120.111
Synonyms:	Isocyanicacid, 3-pyridyl ester (8CI);(Pyridin-3-yl)isocyanate;3-Isocyanatopyridine;3-Pyridyl isocyanate;
Density:	1.12 g/cm³
Boiling Point:	181.9 °C at 760 mmHg
Flash Point:	63.8 °C
PSA:	42.32000
LogP:	1.04890

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Specification

This chemical is called Pyridine, 3-isocyanato-, and its systematic name is 3-isocyanatopyridine. With the molecular formula of C₆H₄N₂O, its molecular weight is 120.11. The CAS registry number of this chemical is 15268-31-2.

Other characteristics of the Pyridine, 3-isocyanato- can be summarised as followings: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 3.9; (6)ACD/BCF (pH 7.4): 3.97; (7)ACD/KOC (pH 5.5): 91.68; (8)ACD/KOC (pH 7.4): 93.29; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.32 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 34.6 cm³; (15)Molar Volume: 107 cm³; (16)Polarizability: 13.71×10^-24cm³; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 63.8 °C; (20)Enthalpy of Vaporization: 41.82 kJ/mol; (21)Boiling Point: 181.9 °C at 760 mmHg; (22)Vapour Pressure: 0.832 mmHg at 25°C.

Uses of this chemical: The Pyridine, 3-isocyanato- could react with 2,2-dimethyl-propylamine, and obtain the 1-(2,2-dimethyl-propyl)-3-pyridin-3-yl-urea. This reaction needs the solvent of ethanol. The yield is 43 %. In addition, this reaction should be taken for 2 hour at the temperature of 20 °C.

The Pyridine, 3-isocyanato- could react with 2,2-dimethyl-propylamine, and obtain the 1-(2,2-dimethyl-propyl)-3-pyridin-3-yl-urea

You can still convert the following datas into molecular structure:
1.SMILES: O=C=N\c1cccnc1
2.InChI: InChI=1/C6H4N2O/c9-5-8-6-2-1-3-7-4-6/h1-4H
3.InChIKey: SHVVSKCXWMEDRW-UHFFFAOYAV