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1131604-95-9

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Basic Information
CAS No.: 1131604-95-9
Name: 4-chloro-6-cyanoquinoline-3-carboxamide
Molecular Structure:
Molecular Structure of 1131604-95-9 (4-chloro-6-cyanoquinoline-3-carboxamide)
Formula: C11H6ClN3O
Molecular Weight: 231.6378
Synonyms: 4-Chloro-6-cyanoquinoline-3-carboxamide;
Density: 1.493 g/cm3
Boiling Point: 463.422 °C at 760 mmHg
Flash Point: 234.07 °C
PSA: 80.76000
LogP: 2.74298
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Specification

The 3-Quinolinecarboxamide,4-chloro-6-cyano-, with the CAS registry number 1131604-95-9, is also known as 4-Chloro-6-cyano-quinoline-3-carboxamide. This chemical's molecular formula is C11H6ClN3O and molecular weight is 231.6378. What's more, its IUPAC name is called 4-Chloro-6-cyanoquinoline-3-carboxamide.

Physical properties about 3-Quinolinecarboxamide,4-chloro-6-cyano- are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.887; (4)ACD/LogD (pH 7.4): 1.887; (5)ACD/BCF (pH 5.5): 15.996; (6)ACD/BCF (pH 7.4): 15.996; (7)ACD/KOC (pH 5.5): 253.19; (8)ACD/KOC (pH 7.4): 253.192; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 79.77 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 59.868 cm3; (15)Molar Volume: 155.131 cm3; (16)Surface Tension: 79.898 dyne/cm; (17)Density: 1.493 g/cm3; (18)Flash Point: 234.07 °C; (19)Enthalpy of Vaporization: 72.465 kJ/mol; (20)Boiling Point: 463.422 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1C#N)c(c(cn2)C(=O)N)Cl
(2) InChI: InChI=1/C11H6ClN3O/c12-10-7-3-6(4-13)1-2-9(7)15-5-8(10)11(14)16/h1-3,5H,(H2,14,16)
(3) InChIKey: CHBVWGJIBXOIJZ-UHFFFAOYAN