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Methyl 3-hydroxy-4-nitrobenzoate

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Name

Methyl 3-hydroxy-4-nitrobenzoate

EINECS N/A
CAS No. 713-52-0 Density 1.432 g/cm3
PSA 92.35000 LogP 1.61020
Solubility N/A Melting Point 90-91 °C
Formula C8H7NO5 Boiling Point 346.4 °C at 760 mmHg
Molecular Weight 197.147 Flash Point 163.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 713-52-0 (Methyl 3-hydroxy-4-nitrobenzoate) Hazard Symbols IrritantXi
Synonyms

3-Hydroxy-4-nitrobenzoicacid methyl ester;NSC 163972;

Article Data 52

Methyl 3-hydroxy-4-nitrobenzoate Synthetic route

67-56-1

methanol

619-14-7

3-hydroxy-4-nitro-benzoic acid

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

Conditions
ConditionsYield
With sulfuric acid at 65℃; for 17h;100%
With thionyl chloride at 0℃; for 12h; Reflux; Inert atmosphere;100%
With thionyl chloride at 0℃; for 17h; Reflux; Inert atmosphere;100%
326799-92-2

methyl 4-nitro-3-(prop-2-en-1-yloxy)benzoate

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In methanol at 20℃; for 6h;95%
619-14-7

3-hydroxy-4-nitro-benzoic acid

18107-18-1

diazomethyl-trimethyl-silane

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

Conditions
ConditionsYield
In methanol; diethyl ether; toluene at 0℃; for 0.5h; Inert atmosphere;90%
619-14-7

3-hydroxy-4-nitro-benzoic acid

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

Conditions
ConditionsYield
85%
With hydrogenchloride; methanol In water Heating / reflux;
With sulfuric acid In methanol
619-14-7

3-hydroxy-4-nitro-benzoic acid

75-36-5

acetyl chloride

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

Conditions
ConditionsYield
In methanol
713-52-0

methyl 3-hydroxy-4-nitrobenzoate

63435-16-5

3-hydroxy-4-aminobenzoic acid methyl ester

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In methanol under 760.051 Torr; for 4h;100%
With hydrogen; palladium on activated charcoal In ethanol for 6h;98%
With hydrogenchloride; tin(ll) chloride
With palladium on carbon; hydrogen In ethanol
With hydrogenchloride; tin(ll) chloride
713-52-0

methyl 3-hydroxy-4-nitrobenzoate

100-39-0

benzyl bromide

209528-69-8

methyl 3-(benzyloxy)-4-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In acetone at 56℃; for 17h;100%
With potassium carbonate In acetone at 56℃; for 17h; Inert atmosphere;100%
With potassium carbonate In acetone Heating;93%
137-43-9

Cyclopentyl bromide

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

methyl 3-cyclopentyloxy-4-nitrobenzoate

Conditions
ConditionsYield
With sodium chloride; potassium carbonate In N,N-dimethyl-formamide100%
With potassium carbonate In N,N-dimethyl-formamide at 65℃; for 4h;
629-27-6

1-Iodooctane

713-52-0

methyl 3-hydroxy-4-nitrobenzoate

methyl 3-(octyloxy)-4-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide100%
With potassium carbonate In N,N-dimethyl-formamide at 50℃; Reflux; Inert atmosphere;83.7%
713-52-0

methyl 3-hydroxy-4-nitrobenzoate

6482-24-2

2-Bromoethyl methyl ether

1176327-21-1

methyl 3-(2-methoxyethoxy)-4-nitrobenzoate

Conditions
ConditionsYield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 20 - 70℃;100%

Methyl 3-hydroxy-4-nitrobenzoate Specification

This chemical is called Benzoic acid, 3-hydroxy-4-nitro-, methyl ester, and its systematic name is Methyl 3-hydroxy-4-nitrobenzoate. With the molecular formula of C8H7NO5, its molecular weight is 197.14. The CAS registry number of this chemical is 713-52-0. Additionally, its product categories are Blocks; Carboxes; NitroCompounds; Aromatic Esters.

Other characteristics of the Benzoic acid, 3-hydroxy-4-nitro-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 81.35 Å2; (7)Index of Refraction: 1.59; (8)Molar Refractivity: 46.45 cm3; (9)Molar Volume: 137.5 cm3; (10)Polarizability: 18.41×10-24cm3; (11)Surface Tension: 59.7 dyne/cm; (12)Density: 1.432 g/cm3; (13)Flash Point: 163.3 °C; (14)Enthalpy of Vaporization: 61.39 kJ/mol; (15)Boiling Point: 346.4 °C at 760 mmHg; (16)Vapour Pressure: 2.88E-05 mmHg at 25°C.

Production method of this chemical: The Benzoic acid, 3-hydroxy-4-nitro-, methyl ester could be obtained by the reactants of methanol and 3-hydroxy-4-nitro-benzoic acid. This reaction needs the reagent of conc. H2SO4. The yield is 70 %. The other condition is heating.

Uses of this chemical: The Benzoic acid, 3-hydroxy-4-nitro-, methyl ester could react with 1,2-dibromo-ethane, and obtain the 3-(2-bromo-ethoxy)-4-nitro-benzoic acid methyl ester. This reaction needs the reagent of K2CO3, and the solvent of dimethylformamide. The yield is 56 %. In addition, this reaction should be taken for 2 hours at the temperature of 100 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=[N+]([O-])c1ccc(cc1O)C(=O)OC
2.InChI: InChI=1/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3
3.InChIKey: UEGCRFNWTGYVKX-UHFFFAOYAP

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