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| CAS No.: | 13290-96-5 |
|---|---|
| Name: | Dimethyl 5-nitroisophthalate |
| Article Data: | 17 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H9NO6 |
| Molecular Weight: | 239.185 |
| 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; |
| EINECS: | 236-307-3 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 123-125 °C(lit.) |
| Boiling Point: | 360.2 °C at 760 mmHg |
| Flash Point: | 164.8 °C |
| Appearance: | slightly yellow fine crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 22-24/25-36 |
| Transport Information: | UN 2811 |
| PSA: | 98.42000 |
| LogP: | 1.69120 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid for 3h; Inert atmosphere; Reflux; | 98% |
| With hydrogenchloride |
- 1459-93-4
dimethyl Isophthalate
- 13290-96-5
dimethyl 5-nitroisophthalate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In methanol |
- 99-27-4
dimethyl 5-aminoisophthalate
- 13290-96-5
dimethyl 5-nitroisophthalate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In methanol at 20℃; for 48h; Reflux; | 99% |
- 13290-96-5
dimethyl 5-nitroisophthalate
- 107-15-3
ethylenediamine
| Conditions | Yield |
|---|---|
| at 0℃; for 24h; | 96.8% |
- 13290-96-5
dimethyl 5-nitroisophthalate
- 99-27-4
dimethyl 5-aminoisophthalate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In methanol at 70 - 75℃; for 70h; | 94% |
- 13290-96-5
dimethyl 5-nitroisophthalate
- 156-87-6
propan-1-ol-3-amine
| Conditions | Yield |
|---|---|
| In methanol at 70 - 75℃; for 70h; | 92% |
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Chemistry
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
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. |
Safety Profile
Hazard Codes: 
Xn
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
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.