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CAS No.: | 827-95-2 |
---|---|
Name: | Sodium 3-nitrobenzoate |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H5NO4.Na |
Molecular Weight: | 189.103 |
Synonyms: | Benzoicacid, 3-nitro-, sodium salt (9CI);Benzoic acid, m-nitro-, sodium salt (8CI);Sodium m-nitrobenzoate; |
EINECS: | 212-578-3 |
Density: | 1.13g/cm3 |
Melting Point: | >300 °C |
Boiling Point: | 340.7 °C at 760 mmHg |
Flash Point: | 157.5 °C |
Solubility: | Soluble in water. |
Appearance: | yellowish crystalline powder |
Hazard Symbols: | F,Xi |
Risk Codes: | 11-36/37/38-22 |
Safety: | 16-26-36-36/37-22 |
Transport Information: | UN 1325 4.1/PG 2 |
PSA: | 85.95000 |
LogP: | 0.48150 |
2-acetoxy-1-(3-nitrophenyl)ethanone
sodium methylate
A
Dimethyl ether
B
acetic acid methyl ester
C
sodium m-nitrobenzoate
Conditions | Yield |
---|---|
In methanol at 30℃; Rate constant; Mechanism; other temperature (10 to 30 deg C); |
3-Nitro-benzoic acid 9H-fluoren-9-ylmethyl ester
A
9-methylene-fluorene
B
sodium m-nitrobenzoate
Conditions | Yield |
---|---|
With sodium methylate In methanol at 25℃; Rate constant; other reagent, other solvent; |
Conditions | Yield |
---|---|
With sodium hydroxide; sodium periodate; ruthenium trichloride In water at 35℃; Rate constant; Mechanism; other temperatures; dependence on the concentration of substrate; |
Conditions | Yield |
---|---|
With sodium hydroxide |
Conditions | Yield |
---|---|
With tetra-(n-butyl)ammonium iodide; triethylamine In N,N-dimethyl-formamide for 4h; Heating; | 90% |
Conditions | Yield |
---|---|
In benzene 30°C, stirring, 12 h; removing pptd. salt by filtration, concg. filtrate in vac., addn. of petroleum ether, refrigerating at 0°C overnight, washing crystals with petroleum ether; elem. anal.; | 82% |
sodium m-nitrobenzoate
tri(α-naphthyl)antimony(III) dichloride
Conditions | Yield |
---|---|
In methanol; benzene byproducts: NaCl; at reflux temp.; elem. anal.; | 82% |
Conditions | Yield |
---|---|
In benzene byproducts: NaCl; under N2; anhydrous sodium salt of acid, complex and benzene stirred for 10h at 30°C, pptn. of NaCl; filtered, concd. (reduced pressure), addn. of petroleum ether, recrystd. (benzene/petroleum ether), dried (vac.); elem. anal.; | 75.2% |
sodium m-nitrobenzoate
Conditions | Yield |
---|---|
With triethylamine In ethanol for 3h; Inert atmosphere; | 71% |
Conditions | Yield |
---|---|
In N,N,N,N,N,N-hexamethylphosphoric triamide for 4h; Ambient temperature; | 69% |
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The Benzoic acid, 3-nitro-,sodium salt (1:1), with the CAS register number 827-95-2, is also called as 3-nitro-benzoicacisodiumsalt; 3-nitrobenzoic acid sodium salt; sodium m-nitrobenzoate; sodium 3-nitrobenzoate; sodium 3-nitrobenzoate trihydrate; m-nitrobenzoic acid sodium salt; sodium 3-nitrobenzoate hydrate; m-nitrobenzoic acid sodium.
The physical characteristics could be summarized as: (1)ACD/LogP: 1.82; (2)ACD/LogD (pH 5.5): -0.17; (3)ACD/LogD (pH 7.4): -1.26; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.38; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 83.12; (12)Flash Point: 157.5 °C; (13)Enthalpy of Vaporization: 61.67 kJ/mol; (14)Boiling Point: 340.7 °C at 760 mmHg; (15)Vapour Pressure: 3.26E-05 mmHg at 25°C.
This is a kind of off-white to yellow crystalline. As to its product categories, there are various, including acids, amides, anilides, anhydrides & salts, and aromatic carboxylic. This chemical is usually applied in organic synthesis intermediates.
This is irritating to eyes, respiratory system and skin and may even cause inflammation to the skin or other mucous membranes. And it is harmful if swallowed. Besides, it is highly flammable, for it may catch fire in contact with air, only needing brief contact with an ignition source and it has a very low flash point or evolve highly flammable gases in contact with water. So while dealing with this chemical, you should follow the instructions below. Do not breathe dust and wear suitable protective clothing and gloves while dealing with it. Besides, keep away from sources of ignition - No smoking, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. If you need more safety information, you could refer to the WGK Germany 3.
In addition, you could refer to the following data information to get the molecular structure:
SMILES:[Na+].O=[N+]([O-])c1cc(C([O-])=O)ccc1
InChI:InChI=1/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
InChIKey:MUADFEZFSKAZLT-REWHXWOFAY