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| CAS No.: | 618-88-2 |
|---|---|
| Name: | 5-Nitroisophthalic acid |
| Article Data: | 24 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H5NO6 |
| Molecular Weight: | 211.131 |
| Synonyms: | Isophthalicacid, 5-nitro- (6CI,7CI,8CI);1-Nitrobenzene-3,5-dicarboxylic acid;5-Nitro-1,3-benzenedicarboxylic acid;5-Nitro-m-phthalic acid;NSC 66545; |
| EINECS: | 210-568-3 |
| Density: | 1.671 g/cm3 |
| Melting Point: | 259-261 °C(lit.) |
| Boiling Point: | 473.7 °C at 760 mmHg |
| Flash Point: | 213.9 °C |
| Solubility: | soluble in water |
| Appearance: | light cream crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-40 |
| Safety: | 26-36-22 |
| PSA: | 120.42000 |
| LogP: | 1.51440 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid at 50 - 75℃; Temperature; Concentration; | 90% |
| Stage #1: isophthalic acid With sulfuric acid at 75℃; for 0.5h; Stage #2: With nitric acid at 75 - 90℃; Temperature; Time; | 88.3% |
| With fuming sulphuric acid; nitric acid at 25 - 90℃; for 4h; | 83% |
- 121-91-5
isophthalic acid
A
- 618-88-2
5-nitrobenzene-1,3-dicarboxylic acid
B
- 4315-09-7
4-nitroisophthalic acid
| Conditions | Yield |
|---|---|
| With nitric acid at 30℃; |
| Conditions | Yield |
|---|---|
| With chromic acid |
- 99-12-7
5-nitro-m-xylene
A
- 618-88-2
5-nitrobenzene-1,3-dicarboxylic acid
B
- 113882-33-0
5-Methyl-3-nitrobenzoic acid
| Conditions | Yield |
|---|---|
| With nitric acid |
- 121-91-5
isophthalic acid
- 7697-37-2
nitric acid
A
- 618-88-2
5-nitrobenzene-1,3-dicarboxylic acid
B
- 4315-09-7
4-nitroisophthalic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: alkaline permanganate 2: concentrated nitric acid / 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium permanganate; sodium hydroxide / water / 144 h / Reflux 2: nitric acid; sulfuric acid / 24 h / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| 2.5 mol % |
- 618-88-2
5-nitrobenzene-1,3-dicarboxylic acid
- 13438-30-7
5-nitro-1,3-benzenedicarbonylchloride
| Conditions | Yield |
|---|---|
| With thionyl chloride In N,N-dimethyl-formamide for 6h; Heating; | 100% |
| With thionyl chloride Reflux; | 100% |
| With thionyl chloride In N,N-dimethyl-formamide at 6℃; Heating; | 99.1% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 3h; Inert atmosphere; Reflux; | 98% |
| With hydrogenchloride |
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Standards and Recommendations
Specification
The IUPAC name of 5-Nitroisophthalic acid is 5-nitrobenzene-1,3-dicarboxylic acid. With the CAS registry number 618-88-2, it is also named as 5-Nitro-m-phthalic acid. The product's categories are Phthalic Acids, Esters and Derivatives; Organic Acids. Besides, it is light cream crystalline powder, which should be stored in closed, dark, dry and ventilated place at 2-10 °C. In addition, its molecular formula is C8H5NO6 and molecular weight is 211.13.
The other characteristics of this product can be summarized as: (1)EINECS: 210-568-3; (2)ACD/LogP: 1.79; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -2.09; (5)ACD/LogD (pH 7.4): -2.36; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 7; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 46.65 cm3; (15)Molar Volume: 126.3 cm3; (16)Surface Tension: 88 dyne/cm; (17)Density: 1.671 g/cm3; (18)Flash Point: 213.9 °C; (19)Melting point: 260-264 °C; (20)Enthalpy of Vaporization: 77.63 kJ/mol; (21)Boiling Point: 473.7 °C at 760 mmHg; (22)Vapour Pressure: 8.85E-10 mmHg at 25 °C.
Preparation of 5-Nitroisophthalic acid: this chemical can be prepared by the Nitration of m-Phthalic acid and fuming Nitric acid. This reaction will occur by heat for 6 hours. Then you should filtrate it after cooling and crystallization. At last, you will obtain this chemical by recrystallization afer washing.
Uses of 5-Nitroisophthalic acid: this chmical can be used to produce 2,6-Dicyano-4-nitroaniline which is and intermediate of disperse dyes. It is also used as an intermediate of X-ray contrast medium, pesticides, dyes and pigments. Similarly, it is used to produce 2,4-Dicyanonitrobenzene.
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This reaction needs p-toluenesulfonamide and PCl5 at temperature of 200-205 °C for 30 min. The yield is 56 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Limited evidence of a carcinogenic effect. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing. Moreover, please do not breathe dust.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)O)c1)C(=O)O
(2)InChI: InChI=1/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
(3)InChIKey: NBDAHKQJXVLAID-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
(5)Std. InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N
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