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| CAS No.: | 16588-16-2 |
|---|---|
| Name: | ETHYL 4-CHLORO-3-NITROBENZOATE |
| Article Data: | 20 |
| Molecular Structure: | |
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|
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| Formula: | C9H8ClNO4 |
| Molecular Weight: | 229.62 |
| Synonyms: | 4-Chloro-3-nitrobenzoicacid ethyl ester;Ethyl 4-chloro-3-nitrobenzoate; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 57-61 °C |
| Boiling Point: | 326.22 °C at 760 mmHg |
| Flash Point: | 151.093 °C |
| Appearance: | pale yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 72.12000 |
| LogP: | 2.94810 |
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Specification
The Ethyl 4-chloro-3-nitrobenzoate is an organic compound with the formula C9H8ClNO4. The IUPAC name of this chemical is ethyl 4-chloro-3-nitrobenzoate. With the CAS registry number 16588-16-2, it is also named as 4-Chloro-3-Nitrobenzoic Acid Ethyl Ester. The product's category is Aromatic Esters. Besides, it is a pale yellow crystalline powder, which should be stored in a dark, cool, dry place at room temperature.
Physical properties about Ethyl 4-chloro-3-nitrobenzoate are: (1)ACD/LogP: 2.71; (2)ACD/LogD (pH 5.5): 2.71; (3)ACD/LogD (pH 7.4): 2.71; (4)ACD/BCF (pH 5.5): 67.2; (5)ACD/BCF (pH 7.4): 67.2; (6)ACD/KOC (pH 5.5): 707.35; (7)ACD/KOC (pH 7.4): 707.35; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 72.12 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 54.09 cm3; (13)Molar Volume: 167.6 cm3; (14)Polarizability: 21.44×10-24cm3; (15)Surface Tension: 48.8 dyne/cm; (16)Density: 1.369 g/cm3; (17)Flash Point: 151.1 °C; (18)Enthalpy of Vaporization: 56.84 kJ/mol; (19)Boiling Point: 326.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000219 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-chloro-3-nitro-benzoic acid and ethanol. This reaction will need reagent HCl gas by heating. The yield is about 95%.
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Uses of Ethyl 4-chloro-3-nitrobenzoate: it can be used to produce 4-ethylamino-3-nitro-benzoic acid ethyl ester at temperature of 40 °C. It will need solvent tetrahydrofuran with reaction time of 2 hours. The yield is about 84%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact 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-])c1cc(ccc1Cl)C(=O)OCC
(2)InChI: InChI=1/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
(3)InChIKey: BLNLZRQIUGDTAO-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
(5)Std. InChIKey: BLNLZRQIUGDTAO-UHFFFAOYSA-N