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68302-10-3

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Basic Information
CAS No.: 68302-10-3
Name: 2-AMINO-7-CHLORO-5-OXO-5H-(1)BENZOPYRANO-(2,3-B)-PYRIDINE-3-CARBONITRILE
Article Data: 3
Molecular Structure:
Molecular Structure of 68302-10-3 (2-AMINO-7-CHLORO-5-OXO-5H-(1)BENZOPYRANO-(2,3-B)-PYRIDINE-3-CARBONITRILE)
Formula: C13H6ClN3O2
Molecular Weight: 271.66
Synonyms: 2-(4-Methoxybenzyloxy)-5-(trifluoromethyl)pyridine;N-Benzyl-5-chloro-3-fluoropyridin-2-amine;2,2'-Bipyridine-3,3'-dicarbonitrile;
Density: 1.62 g/cm3
Melting Point: >300 °C(lit.)
Boiling Point: 568.7 °C at 760 mmHg
Flash Point: 297.8 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 92.91000
LogP: 3.02968
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Specification

This product is an organic compound with the formula C13H6ClN3O2. The systematic name of this chemical is 2-Amino-7-chloro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile. With the CAS registry number 68302-10-3, it is also named as 5H-[1]Benzopyrano[2,3-b]pyridine-3-carbonitrile, 2-amino-7-chloro-5-oxo-. In addition, the molecular weight is 271.66.

Physical properties of 2-Amino-7-chloro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 153.06; (6)ACD/BCF (pH 7.4): 153.06; (7)ACD/KOC (pH 5.5): 1275.07; (8)ACD/KOC (pH 7.4): 1275.07; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 66.22 Å2; (13)Index of Refraction: 1.729; (14)Molar Refractivity: 66.7 cm3; (15)Molar Volume: 167.2 cm3; (16)Polarizability: 26.44×10-24cm3; (17)Surface Tension: 92.1 dyne/cm; (18)Density: 1.62 g/cm3; (19)Flash Point: 297.8 °C; (20)Enthalpy of Vaporization: 85.34 kJ/mol; (21)Boiling Point: 568.7 °C at 760 mmHg; (22)Vapour Pressure: 5.98E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1C(=O)c3cc(C#N)c(nc3Oc1cc2)N
(2)Std. InChI: InChI=1S/C13H6ClN3O2/c14-7-1-2-10-8(4-7)11(18)9-3-6(5-15)12(16)17-13(9)19-10/h1-4H,(H2,16,17)
(3)Std. InChIKey: CRDSZSMHAAGKEY-UHFFFAOYSA-N