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| CAS No.: | 3147-45-3 |
|---|---|
| Name: | 2,4-Dihydroxybenzamide |
| Molecular Structure: | |
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| Formula: | C7H7NO3 |
| Molecular Weight: | 153.137 |
| Synonyms: | b-Resorcylamide (6CI,7CI,8CI);1,3,4-Resorcylic acid amide;NSC 60728; |
| EINECS: | 221-567-2 |
| Density: | 1.458 g/cm3 |
| Melting Point: | 228 °C |
| Boiling Point: | 455.8 °C at 760 mmHg |
| Flash Point: | 229.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 83.55000 |
| LogP: | 0.89700 |
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Specification
The 2,4-Dihydroxybenzamide with cas registry number of 3147-45-3 belongs to the categories in Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Both its systematic name and IUPAC name are the same which is called 2,4-dihydroxybenzamide. Its EINECS registry number is 221-567-2.
The physical properties about this chemical are: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 3.02; (6)ACD/BCF (pH 7.4): 2.2; (7)ACD/KOC (pH 5.5): 76.69; (8)ACD/KOC (pH 7.4): 55.79; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.664; (13)Molar Refractivity: 38.94 cm3; (14)Molar Volume: 104.9 cm3 ; (15)Surface Tension: 77.7 dyne/cm; (16)Density: 1.458 g/cm3; (17)Flash Point: 229.4 °C; (18)Enthalpy of Vaporization: 74.3 kJ/mol; (19)Boiling Point: 455.8 °C at 760 mmHg; (20)Vapour Pressure: 6.32E-09 mmHg at 25°C.
Preparation: this chemical can be made by acetic acid 5-acetoxy-2-carbamoyl-phenyl ester with reagent porcine pancreas lipase and solvents tetrahydrofuran, butan-1-ol. This reaction is a kind of Hydrolysis which occurs at temperature 30 ℃ for 5 days with 30% yield. acetic acid 2-carbamoyl-5-hydroxy-phenyl ester is also made in this process.
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Uses of 2,4-Dihydroxybenzamide: it can react with carbonochloridic acid ethyl ester to produce 7-hydroxy-benzo[e][1,3]oxazine-2,4-dione in solvent Pyridine at temperature 80 ℃. The reaction occurs for 1 hour with 62% yield.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1O)N;
(2)InChI: InChI=1/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11);
(3)InChIKey: IIUJCQYKTGNRHH-UHFFFAOYAP