5-Nitroguaiacol sodium salt supplier

Name
2-Methoxy-5-nitrophenol sodium salt
EINECS 614-038-6
CAS No. 67233-85-6
Article Data2
CAS DataBase
Density
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
Appearance red crystal
Safety
Risk Codes
Molecular Structure
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;
PSA 78.11000
LogP 2.27040

Synthetic route

: 53606-41-0
2-methoxy-5-nitrophenyl acetate

: 67233-85-6
sodium 5-nitroguaiacolate

Conditions

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

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

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

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

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

Conditions

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

Conditions	Yield
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

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;

: 67233-85-6
sodium 5-nitroguaiacolate

: 96-34-4
methyl chloroacetate

: 183803-02-3
C10H11NO6

Conditions

Conditions	Yield
With tetrabutylammomium bromide In water at 75 - 85℃;

: 67233-85-6
sodium 5-nitroguaiacolate

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

Conditions

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

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

Product Name

2-Methoxy-5-nitrophenol sodium salt

Synthetic route

5-Nitroguaiacol sodium salt Specification

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