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5-Nitroguaiacol sodium salt

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Name

5-Nitroguaiacol sodium salt

EINECS 614-038-6
CAS No. 67233-85-6 Density N/A
PSA 78.11000 LogP 2.27040
Solubility Soluble in water Melting Point 105-106 °C
Formula C7H7NO4·Na Boiling Point 291 °C at 760 mmHg
Molecular Weight 191.119 Flash Point 147.1 °C
Transport Information N/A Appearance red crystal
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 67233-85-6 (2-Methoxy-5-nitrophenol sodium salt) Hazard Symbols Xi
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;

Article Data 2

5-Nitroguaiacol sodium salt Synthetic route

53606-41-0

2-methoxy-5-nitrophenyl acetate

67233-85-6

sodium 5-nitroguaiacolate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

2-(2-methoxy-5-nitrophenoxy)chloroethane

Conditions
ConditionsYield
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
ConditionsYield
With tetrabutylammomium bromide; sodium hydroxide In water at 80℃;75.3%
67233-85-6

sodium 5-nitroguaiacolate

106-95-6

allyl bromide

142072-71-7

3-allyloxy-4-methoxynitrobenzene

Conditions
ConditionsYield
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;
67233-85-6

sodium 5-nitroguaiacolate

96-34-4

methyl chloroacetate

183803-02-3

C10H11NO6

Conditions
ConditionsYield
With tetrabutylammomium bromide In water at 75 - 85℃;
67233-85-6

sodium 5-nitroguaiacolate

N-[2-(2-methoxy-5-nitrophenoxy)ethyl]pyridine chloride

Conditions
ConditionsYield
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

5-Nitroguaiacol sodium salt 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 

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