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Quinaldic acid

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Quinaldic acid

EINECS 202-218-3
CAS No. 93-10-7 Density 1.339 g/cm3
PSA 50.19000 LogP 1.93300
Solubility soluble in water Melting Point 156-158 °C(lit.)
Formula C10H7NO2 Boiling Point 348.741 °C at 760 mmHg
Molecular Weight 173.171 Flash Point 164.713 °C
Transport Information N/A Appearance light brown needle-like crystalline powder
Safety 26-36-37/39-45-36/37/39 Risk Codes 36/37/38-23/24/25
Molecular Structure Molecular Structure of 93-10-7 (Quinaldic acid) Hazard Symbols IrritantXi,ToxicT
Synonyms

Quinaldicacid (8CI);2-Carboxyquinoline;2-Quinolinic acid;2-Quinolinylcarboxylic acid;NSC 4882;Quinolin-2-carboxylic acid;

Article Data 97

Quinaldic acid Consensus Reports

Reported in EPA TSCA Inventory.

Quinaldic acid Specification

The Quinaldic acid, with the CAS registry number 93-10-7 and EINECS registry number 202-218-3, has the systematic name of quinoline-2-carboxylic acid. It is a kind of light brown needle-like crystalline powder, and belongs to the following product categories: Acids and Derivatives; Heterocycles; Quinoline & Isoquinoline; Quinoline Derivertives; Quinolinecarboxylic Acids, etc. And the molecular formula of this chemical is C10H7NO2.

The physical properties of Quinaldic acid are as followings: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.666; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.205; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 50.19 Å2; (12)Index of Refraction: 1.685; (13)Molar Refractivity: 49.117 cm3; (14)Molar Volume: 129.303 cm3; (15)Polarizability: 19.471×10-24cm3; (16)Surface Tension: 65.17 dyne/cm; (17)Density: 1.339 g/cm3; (18)Flash Point: 164.713 °C; (19)Enthalpy of Vaporization: 62.596 kJ/mol; (20)Boiling Point: 348.741 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation and uses: It can be prepared by the hydrolysis of N-benzoyl -2-hydrogen-2-cyano quinoline, and N-benzoyl -2-hydrogen-2-cyano quinoline can be prpared by benzoyl chloride and potassium cyanide. What's more, it is usually used for the determination of copper, copper, iron, zinc and uranium reagents.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)ccc(n2)C(=O)O
(2)InChI: InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
(3)InChIKey: LOAUVZALPPNFOQ-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 100mg/kg (100mg/kg)   Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   Farmakologiya i Toksikologiya Vol. 41, Pg. 708, 1978.

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