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3-Nitrosalicylic acid

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Name

3-Nitrosalicylic acid

EINECS N/A
CAS No. 85-38-1 Density 1.631 g/cm3
PSA 103.35000 LogP 1.52180
Solubility 1.3g/L(16 oC) Melting Point 142-147 °C
Formula C7H5NO5 Boiling Point 389 °C at 760 mmHg
Molecular Weight 183.12 Flash Point 179.2 °C
Transport Information N/A Appearance yellow crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 85-38-1 (3-Nitrosalicylic acid) Hazard Symbols IrritantXi
Synonyms

Salicylicacid, 3-nitro- (7CI,8CI);2-Hydroxy-3-nitrobenzoic acid;3-Nitrosalicylic acid;NSC 182;

Article Data 49

3-Nitrosalicylic acid 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.

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.

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.

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