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CAS No.: | 619-19-2 |
---|---|
Name: | 4-Nitrosalicylic acid |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C7H5NO5 |
Molecular Weight: | 183.12 |
Synonyms: | Salicylicacid, 4-nitro- (7CI,8CI);2-Hydroxy-4-nitrobenzoic acid;4-Nitro-2-hydroxybenzoic acid;NSC 882;p-Nitrosalicylicacid; |
EINECS: | 210-584-0 |
Density: | 1.632 g/cm3 |
Melting Point: | 235-239 °C(lit.) |
Boiling Point: | 389.046 °C at 760 mmHg |
Flash Point: | 179.176 °C |
Appearance: | White to yellow crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36 |
PSA: | 103.35000 |
LogP: | 1.52180 |
Conditions | Yield |
---|---|
With boron tribromide In dichloromethane | 97% |
With sulfuric acid | |
With hydrogen bromide | |
With hydrogen bromide; acetic acid at 90℃; for 72h; |
Conditions | Yield |
---|---|
In dichloromethane at 0 - 20℃; for 2h; | 97% |
Conditions | Yield |
---|---|
With pyridine; water; potassium carbonate; copper for 0.25h; sonication; | 96% |
With pyridine; copper; potassium carbonate In water for 2h; Heating; | 90% |
With quicklime; water; copper at 160 - 170℃; | |
With copper(l) iodide; copper; potassium carbonate | |
With calcium hydroxide; copper diacetate In water at 160℃; for 7h; |
2-(hydroxymethyl)-5-nitrophenol
2-hydroxy-4-nitrobenzoic acid
Conditions | Yield |
---|---|
With sodium hypochlorite; water at 25℃; for 0.5h; | 96% |
With oxygen In acetonitrile at 20℃; for 8.5h; Catalytic behavior; | 85% |
Conditions | Yield |
---|---|
With oxygen; potassium acetate; palladium diacetate; p-benzoquinone In N,N-dimethyl acetamide at 115℃; under 3800.26 Torr; for 15h; | 91% |
With oxygen; potassium acetate; p-benzoquinone; palladium diacetate In ISOPROPYLAMIDE at 115℃; under 3800.26 Torr; for 15h; Product distribution / selectivity; | 91% |
With [Fe(II)(N,N'-dimethyl-N,N'-bis(2-pyridylmethyl)-1,2-ethylenediamine)(CH3CN)2](ClO4)2; dihydrogen peroxide In water; acetonitrile at 20℃; Inert atmosphere; regioselective reaction; | 68 %Spectr. |
Conditions | Yield |
---|---|
With sodium perborate hexahydrate; hydroquinone; sodium nitrite In neat (no solvent) for 0.0333333h; Molecular sieve; Microwave irradiation; regioselective reaction; | 75% |
With potassium hydrogensulfate; potassium metaperiodate; silica gel; sodium nitrite In neat (no solvent) for 0.0833333h; Reagent/catalyst; Solvent; Microwave irradiation; | 69% |
With potassium hydrogensulfate; potassium metaperiodate; sodium nitrite In water; acetonitrile at 44.84℃; Kinetics; Temperature; |
2-hydroxy-4-nitro-benzoic acid methyl ester
4-nitro-benzoic acid
A
4-nitrobenzoic acid methyl ester
B
2-hydroxy-4-nitrobenzoic acid
Conditions | Yield |
---|---|
Stage #1: 4-nitro-benzoic acid With potassium carbonate In N,N-dimethyl acetamide at 90℃; for 0.5h; Stage #2: 2-hydroxy-4-nitro-benzoic acid methyl ester at 90℃; for 24h; | A 32% B n/a |
Conditions | Yield |
---|---|
With potassium permanganate |
7-nitro-4H-benzo[1,3]dioxine
2-hydroxy-4-nitrobenzoic acid
Conditions | Yield |
---|---|
With potassium permanganate; acetic acid |
2-hydroxy-4-nitro-benzonitrile
2-hydroxy-4-nitrobenzoic acid
Conditions | Yield |
---|---|
With sulfuric acid Siedetemperatur; | |
With hydrogenchloride at 160℃; Reinigung ueber das Barium-Salz; | |
With sulfuric acid; acetic acid Siedetemperatur; |
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Reported in EPA TSCA Inventory.
The 4-Nitrosalicylic acid, with the CAS registry number 619-19-2, is also known as 4-Nitro-2-hydroxybenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C7; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 210-584-0. This chemical's molecular formula is C7H5NO5 and molecular weight is 183.12. What's more, its systematic name is 2-Hydroxy-4-nitrobenzoic acid.
Physical properties of 4-Nitrosalicylic acid are: (1)ACD/LogP: 2.859; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): -0.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 103.35 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 41.61 cm3; (15)Molar Volume: 112.234 cm3; (16)Polarizability: 16.495×10-24cm3; (17)Surface Tension: 84.1 dyne/cm; (18)Density: 1.632 g/cm3; (19)Flash Point: 179.176 °C; (20)Enthalpy of Vaporization: 67.326 kJ/mol; (21)Boiling Point: 389.046 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of 4-Nitrosalicylic acid: it can be used to produce 2-methoxy-4-nitro-benzoic acid methyl ester at the temperature of 20 °C. It will need solvent diethyl ether with the reaction time of 4 hours. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1O)[N+]([O-])=O
(2)Std. InChI: InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
(3)Std. InChIKey: UKWUOTZGXIZAJC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 375mg/kg (375mg/kg) | Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, Biochemie, Biophysik, Biologie. Vol. 6B, Pg. 183, 1951. | |
mouse | LD50 | oral | 650mg/kg (650mg/kg) | Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, Biochemie, Biophysik, Biologie. Vol. 6B, Pg. 183, 1951. |