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| CAS No.: | 67233-85-6 |
|---|---|
| Name: | 2-Methoxy-5-nitrophenol sodium salt |
| Article Data: | 2 |
| Molecular Structure: | |
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|
|
| Formula: | C7H7NO4·Na |
| Molecular Weight: | 191.119 |
| Synonyms: | Phenol,2-methoxy-5-nitro-, sodium salt (9CI);Atonik;Atonik (old);Atonik G;Atonik PRO;Sodium 2-methoxy-5-nitrophenolate;Sodium 2-methoxy-5-nitrophenoxide;Sodium 5-nitroguaiacol;Sodium 5-nitroguaiacolate (5NG);5-Nitroguaiacol sodium salt; |
| EINECS: | 614-038-6 |
| Melting Point: | 105-106 °C |
| Boiling Point: | 291 °C at 760 mmHg |
| Flash Point: | 147.1 °C |
| Solubility: | Soluble in water |
| Appearance: | red crystal |
| Hazard Symbols: |
 Xi
|
| PSA: | 78.11000 |
| LogP: | 2.27040 |
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- 53606-41-0
2-methoxy-5-nitrophenyl acetate
- 67233-85-6
sodium 5-nitroguaiacolate
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 100℃; for 1h; Temperature; | 87.15% |
- 709-09-1
3,4-dimethoxynitrobenzene
A
- 4569-55-5
Sodium; 2-methoxy-4-nitro-phenolate
B
- 67233-85-6
sodium 5-nitroguaiacolate
| Conditions | Yield |
|---|---|
| In potassium hydroxide Quantum yield; Irradiation; | A 0.3 % Spectr. B 99.7 % Spectr. |
- 90-05-1
2-methoxy-phenol
- 67233-85-6
sodium 5-nitroguaiacolate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 5,5-dimethyl-1,3-cyclohexadiene / 7 h / 45 °C 2: nitric acid; acetic acid / 6 h / 75 °C / 712.57 Torr 3: sodium hydroxide / 1 h / 100 °C View Scheme |
- 67233-85-6
sodium 5-nitroguaiacolate
- 106-93-4
ethylene dibromide
- 92878-94-9
1-(2-methoxy-5-nitrophenoxy)-2-bromoethane
| Conditions | Yield |
|---|---|
| With 1-n-butyl-3-methylimidazolim bromide; sodium hydroxide at 100℃; for 6h; | 82% |
| With 1-butyl-3-methylimidazole bromide; sodium hydroxide at 100℃; for 6h; | 82% |
| With 1-n-butyl-3-methylimidazolim bromide; sodium hydroxide at 100℃; for 6h; | 82% |
- 67233-85-6
sodium 5-nitroguaiacolate
- 107-06-2
1,2-dichloro-ethane
| Conditions | Yield |
|---|---|
| With 1-butyl-3-methylimidazole bromide; sodium hydroxide at 130℃; under 4560.31 - 6080.41 Torr; for 9h; Inert atmosphere; Autoclave; | 80% |
- 869-24-9
2-chloro-N,N-diethylethylamine hydrochloride
- 67233-85-6
sodium 5-nitroguaiacolate
- 733700-14-6
N,N-diethyl-2-(2-methoxy-5-nitrophenoxy)-ethylamine
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; sodium hydroxide In water at 80℃; | 75.3% |
| Conditions | Yield |
|---|---|
| In DMF (N,N-dimethyl-formamide) at 65℃; for 2h; | |
| In DMF (N,N-dimethyl-formamide) at 65℃; for 2h; | |
| In DMF (N,N-dimethyl-formamide) at 65℃; for 2h; | |
| In DMF (N,N-dimethyl-formamide) at 65℃; for 2h; |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide In water at 75 - 85℃; |
- 67233-85-6
sodium 5-nitroguaiacolate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1-butyl-3-methylimidazole bromide; sodium hydroxide / 9 h / 130 °C / 4560.31 - 6080.41 Torr / Inert atmosphere; Autoclave 2: 6 h / 110 °C View Scheme |
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Specification
The 5-Nitroguaiacol sodium salt, with the CAS registry number 67233-85-6, is also known as 2-Methoxy-5-nitrophenol sodium salt. This chemical's molecular formula is C7H7NO4·Na and molecular weight is 191.12. What's more, its systematic name is Sodium 2-methoxy-5-nitrophenolate. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, heat and fire.
Physical properties of 5-Nitroguaiacol sodium salt are: (1)ACD/LogP: 1.798; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.80; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 13.67; (6)ACD/BCF (pH 7.4): 12.20; (7)ACD/KOC (pH 5.5): 226.20; (8)ACD/KOC (pH 7.4): 201.90; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 75.28 Å2; (13)Flash Point: 147.1 °C; (14)Enthalpy of Vaporization: 55.17 kJ/mol; (15)Boiling Point: 291 °C at 760 mmHg; (16)Vapour Pressure: 0.00115 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]c1cc(ccc1OC)[N+]([O-])=O
(2)Std. InChI: InChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;/q;+1/p-1
(3)Std. InChIKey: KBRKFTKQRMYINW-UHFFFAOYSA-M