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CAS No.: | 63329-53-3 |
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Name: | Lobenzarit |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C14H10ClNO4 |
Molecular Weight: | 291.691 |
Synonyms: | Lobenzarit;N-(2-Carboxyphenyl)-4-chloroanthranilic acid; |
Density: | 1.515 g/cm3 |
Melting Point: | 64-66°C(lit.) |
Boiling Point: | 481 °C at 760 mmHg |
Flash Point: | 244.7 °C |
Hazard Symbols: | C |
Risk Codes: | R34 |
PSA: | 86.63000 |
LogP: | 3.55300 |
The Lobenzarit with the cas number 63329-53-3 is also called N-(2-Carboxyphenyl)-4-chloroanthranilic acid. The IUPAC name is 2-(2-carboxyanilino)-4-chlorobenzoic acid. Its molecular formula is C14H10ClNO4.
The properties of the chemical are: (1)ACD/LogP: 6.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 23.08; (6)ACD/BCF (pH 7.4): 7.41; (7)ACD/KOC (pH 5.5): 30.1; (8)ACD/KOC (pH 7.4): 9.67; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 74.38 cm3; (15)Molar Volume: 192.4 cm3; (16)Polarizability: 29.48×10-24cm3; (17)Surface Tension: 72 dyne/cm; (18)Enthalpy of Vaporization: 78.54 kJ/mol; (19)Vapour Pressure: 4.62×10-10 mmHg at 25°C.
Uses: This chemical can prepare 1-chloro-9,10-dihydro-9-oxo-4-acridinecarboxylic acid. This reaction needs reagent conc. H2SO4 at temperature of 100 °C. The reaction time is 4.0 hours. The yield is 66%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cc(Cl)cc1)Nc2ccccc2C(=O)O
(2)InChI: InChI=1/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
(3)InChIKey: UGDPYGKWIHHBMB-UHFFFAOYAX