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Dimethyl 5-nitroisophthalate

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Name

Dimethyl 5-nitroisophthalate

EINECS 236-307-3
CAS No. 13290-96-5 Density 1.35 g/cm3
PSA 98.42000 LogP 1.69120
Solubility N/A Melting Point 123-125 °C(lit.)
Formula C10H9NO6 Boiling Point 360.2 °C at 760 mmHg
Molecular Weight 239.185 Flash Point 164.8 °C
Transport Information UN 2811 Appearance slightly yellow fine crystalline powder
Safety 22-24/25-36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 13290-96-5 (Dimethyl 5-nitroisophthalate) Hazard Symbols HarmfulXn
Synonyms

5-Nitroisophthalic acid, dimethyl ester;5-nitro dimethyl-iso-phthalate;Isophthalic acid, 5-nitro-, dimethyl ester;Dimethyl 5-nitro-1,3-benzenedicarboxylate;Dimethyl-5-nitroisophthalate;Isophthalic acid, 5-nitro-, dimethyl ester (6CI,7CI,8CI);5-Nitro Dimethyl Isophthalate;Dimethyl-5-nitro-isophthalate;1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester;

Article Data 17

Dimethyl 5-nitroisophthalate Synthetic route

67-56-1

methanol

618-88-2

5-nitrobenzene-1,3-dicarboxylic acid

13290-96-5

dimethyl 5-nitroisophthalate

Conditions
ConditionsYield
With sulfuric acid for 3h; Inert atmosphere; Reflux;98%
With hydrogenchloride
1459-93-4

dimethyl Isophthalate

13290-96-5

dimethyl 5-nitroisophthalate

Conditions
ConditionsYield
With iron(III) chloride; Nitrogen dioxide; ozone In 1,2-dichloro-ethane at 5℃; for 1.5h; Product distribution; Further Variations:; Solvents; Reagents;92%
With sulfur dioxide; dinitrogen pentoxide 1.) -78 to -11 deg C, 2 h, 2.) -11 deg C, 2 h;90%
With sulfuric acid; sulfur trioxide; nitric acid
618-88-2

5-nitrobenzene-1,3-dicarboxylic acid

13290-96-5

dimethyl 5-nitroisophthalate

Conditions
ConditionsYield
With thionyl chloride In methanol at 0 - 80℃; for 6h; Inert atmosphere;90%
With hydrogenchloride
With sulfuric acid In methanol; water; toluene
13438-30-7

5-nitro-1,3-benzenedicarbonylchloride

13290-96-5

dimethyl 5-nitroisophthalate

Conditions
ConditionsYield
In methanol
99-27-4

dimethyl 5-aminoisophthalate

13290-96-5

dimethyl 5-nitroisophthalate

Conditions
ConditionsYield
With oxone In dichloromethane; water for 6h; Inert atmosphere;
13290-96-5

dimethyl 5-nitroisophthalate

534-03-2

serinol

60166-97-4

N,N'-bis-(2-hydroxy-1-hydroxymethylethyl)-5-nitroisophthalamide

Conditions
ConditionsYield
In methanol at 20℃; for 48h; Reflux;99%
13290-96-5

dimethyl 5-nitroisophthalate

107-15-3

ethylenediamine

N,N'-bis-(2-amino-ethyl)-5-nitro-isophthalamide

Conditions
ConditionsYield
at 0℃; for 24h;96.8%
13290-96-5

dimethyl 5-nitroisophthalate

99-27-4

dimethyl 5-aminoisophthalate

Conditions
ConditionsYield
With formic acid; triethylamine chemoselective reaction;95%
With ammonium sulfide
With hydrogenchloride; methanol; zinc
13290-96-5

dimethyl 5-nitroisophthalate

141-43-5

ethanolamine

88116-47-6

N,N’-bis(2-hydroxyethyl)-5-nitroisophthaldiamide

Conditions
ConditionsYield
In methanol at 70 - 75℃; for 70h;94%
13290-96-5

dimethyl 5-nitroisophthalate

156-87-6

propan-1-ol-3-amine

N,N’-bis(3-hydroxypropyl)-5-nitroisophthalamide

Conditions
ConditionsYield
In methanol at 70 - 75℃; for 70h;92%

Dimethyl 5-nitroisophthalate Chemical Properties

IUPAC Name: dimethyl 5-nitrobenzene-1,3-dicarboxylate 
Empirical Formula: C10H9NO6
Molecular Weight: 239.1816g/mol
EINECS: 236-307-3 
Structure of Dimethyl 5-nitroisophthalate (CAS NO.13290-96-5):

Index of Refraction: 1.549
Molar Refractivity: 56.34 cm3
Molar Volume: 177 cm3
Polarizability: 22.33×10-24cm3
Surface Tension: 50.6 dyne/cm
Density: 1.35 g/cm3
Flash Point: 164.8 °C
Enthalpy of Vaporization: 60.59 kJ/mol 
Melting Point: 123-125 °C(lit.)
Boiling Point: 360.2 °C at 760 mmHg
Vapour Pressure: 2.26E-05 mmHg at 25°C 
Product Categories: FINE Chemical & INTERMEDIATES;Aromatic Esters 
Canonical SMILES: COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC
InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N

Dimethyl 5-nitroisophthalate Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 10gm/kg (10000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(6), Pg. 55, 1984.

Dimethyl 5-nitroisophthalate Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25-36
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing.
RIDADR: UN 2811
WGK Germany: 2
RTECS: CZ4340000

Dimethyl 5-nitroisophthalate Specification

 Dimethyl 5-nitroisophthalate , its cas register number is 13290-96-5. It also can be called 4-09-00-03299 (Beilstein Handbook Reference) ; 5-Nitroisophthalic acid, dimethyl ester ; Dimethyl 5-nitro-1,3-benzenedicarboxylate ; NSC 93786 . Dimethyl 5-nitroisophthalate (CAS NO.13290-96-5) is a slightly yellow fine crystalline powder.

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