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8-Quinolinecarboxylic acid(CAS No. 86-59-9)

8-Quinolinecarboxylic acid C10H7NO2 (cas 86-59-9) Molecular Structure

86-59-9 Structure

Identification and Related Records

【Name】
8-Quinolinecarboxylic acid
【Iupac name】
quinoline-8-carboxylic acid
【CAS Registry number】
86-59-9
【Synonyms】
8-Carboxyquinoline
NSC 6505
Quinoline-8-carboxylic acid
8-Quinolinecarboxylicacid
【Molecular Formula】
C10H7NO2 (Products with the same molecular formula)
【Molecular Weight】
173.17
【Inchi】
InChI=1/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)
【Canonical SMILES】
C1=CC2=C(C(=C1)C(=O)O)N=CC=C2
【MOL File】
86-59-9.mol

Chemical and Physical Properties

【Appearance】
light brown solid.
【Density】
1.339 g/cm3
【Melting Point】
183-185℃
【Boiling Point】
386.5 °C at 760 mmHg
【Refractive Index】
1.40 (20 C)
【Flash Point】
187.5 °C
【Water】
Insoluble
【Solubilities】
insoluble in water
【Computed Properties】
Molecular Weight:173.16808 [g/mol]
Molecular Formula:C10H7NO2
XLogP3:1.3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:173.047678
MonoIsotopic Mass:173.047678
Topological Polar Surface Area:50.2
Heavy Atom Count:13
Formal Charge:0
Complexity:205
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Specification】

The 8-Quinolinecarboxylic acid with cas registry number of 86-59-9 is white to light yellow crystal powder. It is stable, but incompatible with other materials Strong oxidizing agents, acids, bases. It is also insoluble in water. As a chemical, it also its systematic name and IUPAC name which are the same called quinoline-8-carboxylic acid. This chemical belongs to the following categories: Quinolines, Quinazolines and derivatives; Quinolinecarboxylic Acids; Building Blocks; Heterocyclic Building Blocks.

The physical properties about this chemical are: (1)ACD/LogP: 1.96; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1 ; (10)Index of Refraction: 1.685; (11)Molar Refractivity: 49.117 cm3; (12)Molar Volume: 129.303 cm3; (13)Surface Tension: 65.17 dyne/cm; (14)Density: 1.339 g/cm3; (15)Flash Point: 187.546 °C; (16)Enthalpy of Vaporization: 67.024 kJ/mol; (17)Boiling Point: 386.496 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, it is better to wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2cccnc2c(c1)C(=O)O;
(2)InChI: InChI=1/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13);
(3)InChIKey: QRDZFPUVLYEQTA-UHFFFAOYAX

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