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| CAS No.: | 85-38-1 |
|---|---|
| Name: | 3-Nitrosalicylic acid |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C7H5NO5 |
| Molecular Weight: | 183.12 |
| Synonyms: | Salicylicacid, 3-nitro- (7CI,8CI);2-Hydroxy-3-nitrobenzoic acid;3-Nitrosalicylic acid;NSC 182; |
| Density: | 1.631 g/cm3 |
| Melting Point: | 142-147 °C |
| Boiling Point: | 389 °C at 760 mmHg |
| Flash Point: | 179.2 °C |
| Solubility: | 1.3g/L(16 oC) |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 103.35000 |
| LogP: | 1.52180 |
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Specification
This chemical is called Benzoic acid, 2-hydroxy-3-nitro-, and it can also be named as Salicylic acid, 3-nitro-. With the molecular formula of C7H5NO5, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. The CAS registry number of this chemical is 85-38-1.
Other characteristics of the Benzoic acid, 2-hydroxy-3-nitro- can be summarised as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 41.61 cm3; (15)Molar Volume: 112.2 cm3; (16)Polarizability: 16.49×10-24cm3; (17)Surface Tension: 84.1 dyne/cm; (18)Density: 1.631 g/cm3; (19)Flash Point: 179.2 °C; (20)Enthalpy of Vaporization: 67.33 kJ/mol; (21)Boiling Point: 389 °C at 760 mmHg; (22)Vapour Pressure: 9.48E-07 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 2-hydroxy-3-nitro- could be obtained by the reactant of 2-hydroxy-benzoic acid. This reaction needs the reagents of glacial acetic acid, fuming nitric acid.
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Uses of this chemical: The Benzoic acid, 2-hydroxy-3-nitro- could react with tetradecylamine, and obtain the 2-hydroxy-3-nitro-N-tetradecylbenzamide. This reaction needs the reagent of dicyclohexylcarbodiimide, and the solvent of pyridine. The yield is 49 %. In addition, this reaction should be taken for 2 hours at the temperature of 90 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1ccc(cc1O)[N+]([O-])=O
2.InChI: InChI=1/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
3.InChIKey: UKWUOTZGXIZAJC-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 500mg/kg (500mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947. |