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CAS No.: | 73987-37-8 |
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Name: | 8-CHLORO-4-HYDROXY-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C12H10ClNO3 |
Molecular Weight: | 251.669 |
Synonyms: | 8-Chloro-4-hydroxyquinoline-3-carboxylicacid ethyl ester;Ethyl 8-chloro-4-hydroxy-3-quinolinecarboxylate;NSC 102517;Ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate; |
EINECS: | -0 |
Density: | 1.351 g/cm3 |
Boiling Point: | 376.8 °C at 760 mmHg |
Flash Point: | 181.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 59.42000 |
LogP: | 2.77050 |
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The 3-Quinolinecarboxylicacid, 8-chloro-4-hydroxy-, ethyl ester, with the CAS registry number 73987-37-8, is also known as Ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate. This chemical's molecular formula is C12H10ClNO3 and molecular weight is 251.67. What's more, its systematic name is ethyl 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate.
Physical properties of 3-Quinolinecarboxylicacid, 8-chloro-4-hydroxy-, ethyl ester are: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 129.33; (6)ACD/BCF (pH 7.4): 129.33; (7)ACD/KOC (pH 5.5): 1130.23; (8)ACD/KOC (pH 7.4): 1130.23; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 61.98 cm3; (15)Molar Volume: 186.1 cm3; (16)Polarizability: 24.57×10-24 cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 181.7 °C; (20)Enthalpy of Vaporization: 62.45 kJ/mol; (21)Boiling Point: 376.8 °C at 760 mmHg; (22)Vapour Pressure: 7.05E-06 mmHg at 25°C.
Uses of 3-Quinolinecarboxylicacid, 8-chloro-4-hydroxy-, ethyl ester: it can be used to produce 8-chloro-4-hydroxy-quinoline-3-carboxylic acid. It will need reagent aq. KOH. The yield is about 94%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Clc1cccc2c1N/C=C(\C2=O)C(=O)OCC
(2)InChI: InChI=1/C12H10ClNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
(3)InChIKey: CVTZGJPEFPRNNB-UHFFFAOYAO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04696, |