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CAS No.: | 860205-92-1 |
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Name: | 7-Bromo-4-hydroxy-3-quinolinecarboxylic acid |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H6BrNO3 |
Molecular Weight: | 268.067 |
Synonyms: | 3-quinolinecarboxylic acid, 7-bromo-4-hydroxy-;7-bromo-4-hydroxyquinoline-3-carboxylic acid;7-Bromo-4-hydroxy-3-quinolinecarboxylic acid;7-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; |
EINECS: | -0 |
Density: | 1.805 g/cm3 |
Boiling Point: | 408.023 °C at 760 mmHg |
Flash Point: | 200.565 °C |
PSA: | 70.16000 |
LogP: | 1.98880 |
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The CAS registry number of 7-Bromo-4-hydroxy-3-quinolinecarboxylic acid is 860205-92-1. The IUPAC name is 7-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid. It belongs to the class of Quinoline. In addition, the molecular formula is C10H6BrNO3 and the molecular weight is 268.06.
Physical properties about 7-Bromo-4-hydroxy-3-quinolinecarboxylic acid are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 60; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 428; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 55.303 cm3; (15)Molar Volume: 148.513 cm3; (16)Polarizability: 21.924×10-24cm3; (17)Surface Tension: 65.897 dyne/cm; (18)Density: 1.805 g/cm3; (19)Flash Point: 200.565 °C; (20)Enthalpy of Vaporization: 69.592 kJ/mol; (21)Boiling Point: 408.023 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc2c(c1)N/C=C(\C2=O)C(=O)O
(2)InChI: InChI=1/C10H6BrNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
(3)InChIKey: SKEXUXOCAHNLRH-UHFFFAOYAQ