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408531-38-4

Basic Information
CAS No.: 408531-38-4
Name: 2-CYANOQUINOLINE-4-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 408531-38-4 (2-CYANOQUINOLINE-4-CARBOXYLIC ACID)
Formula: C11H6N2O2
Molecular Weight: 198.181
Synonyms: 2-Cyanoquinoline-4-carboxylic acid;2-Cyanoqinoline-4-carboxylic acid;
Density: 1.43 g/cm3
Boiling Point: 413 °C at 760 mmHg
Flash Point: 203.6 °C
PSA: 73.98000
LogP: 1.80468
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    2-CYANOQINOLINE-4-CARBOXYLIC ACIDAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 4-Quinolinecarboxylicacid, 2-cyano-, with the CAS registry number 408531-38-4, is also known as 2-Cyanoqinoline-4-carboxylic acid. This chemical's molecular formula is C11H6N2O2 and molecular weight is 198.18. What's more, its systematic name is 2-cyanoquinoline-4-carboxylic acid.

Physical properties of 4-Quinolinecarboxylicacid, 2-cyano- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 73.98 Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 52.95 cm3; (13)Molar Volume: 137.8 cm3; (14)Polarizability: 20.99×10-24cm3; (15)Surface Tension: 81.2 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 203.6 °C; (18)Enthalpy of Vaporization: 70.19 kJ/mol; (19)Boiling Point: 413 °C at 760 mmHg; (20)Vapour Pressure: 1.46E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc(C#N)nc2ccccc12
(2)InChI: InChI=1S/C11H6N2O2/c12-6-7-5-9(11(14)15)8-3-1-2-4-10(8)13-7/h1-5H,(H,14,15)
(3)InChIKey: KMGKEMOFLRSBHM-UHFFFAOYSA-N