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CAS No.: | 35957-14-3 |
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Name: | 4-HYDROXY-BENZO[H]QUINOLINE-3-CARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C14H9NO3 |
Molecular Weight: | 239.23 |
Synonyms: | 4-Oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid;Benzo[h]quinoline-3-carboxylic acid, 1,4-dihydro-4-oxo-; |
Density: | 1.437 g/cm3 |
Melting Point: | 291-292 °C (decomp) |
Boiling Point: | 458.4 °C at 760 mmHg |
Flash Point: | 231 °C |
PSA: | 70.42000 |
LogP: | 2.79180 |
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The Benzo[h]quinoline-3-carboxylicacid, 4-hydroxy-, with the CAS registry number 35957-14-3, has the systematic name of 4-oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid. It is also called 4-oxo-1H-benzo[h]quinoline-3-carboxylic acid. And the molecular formula of the chemical is C14H9NO3.
The characteristics of Benzo[h]quinoline-3-carboxylicacid, 4-hydroxy- are as followings: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 3.14; (6)ACD/BCF (pH 7.4): 1.44; (7)ACD/KOC (pH 5.5): 15.28; (8)ACD/KOC (pH 7.4): 6.99; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 65.45 cm3; (15)Molar Volume: 166.4 cm3; (16)Polarizability: 25.94×10-24cm3; (17)Surface Tension: 67.4 dyne/cm; (18)Density: 1.437 g/cm3; (19)Flash Point: 231 °C; (20)Enthalpy of Vaporization: 75.73 kJ/mol; (21)Boiling Point: 458.4 °C at 760 mmHg; (22)Vapour Pressure: 3.38E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\3c2c(c1ccccc1cc2)N/C=C/3C(=O)O
(2)InChI: InChI=1/C14H9NO3/c16-13-10-6-5-8-3-1-2-4-9(8)12(10)15-7-11(13)14(17)18/h1-7H,(H,15,16)(H,17,18)
(3)InChIKey: QGOKEDVMXJBTAR-UHFFFAOYAC