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| CAS No.: | 610-34-4 |
|---|---|
| Name: | ETHYL 2-NITROBENZOATE |
| Article Data: | 41 |
| Molecular Structure: | |
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| Formula: | C9H9NO4 |
| Molecular Weight: | 195.175 |
| Synonyms: | Benzoicacid, o-nitro-, ethyl ester (6CI,7CI,8CI);Ethyl 2-nitrobenzoate;Ethylo-nitrobenzoate;NSC 4685; |
| EINECS: | 210-220-0 |
| Density: | 1.253 g/cm3 |
| Melting Point: | 26-30 °C |
| Boiling Point: | 275 °C at 760 mmHg ,172-174°C 18mm |
| Flash Point: | 126.1 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 23-36/37/39 |
| PSA: | 72.12000 |
| LogP: | 2.29470 |
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Specification
This chemical is called Benzoic acid, 2-nitro-, ethyl ester, and its IUPAC name is ethyl 2-nitrobenzoate. With the molecular formula of C9H9NO4, its molecular weight is 195.17. The CAS registry number of this chemical is 610-34-4. Additionally, its product category is Aromatic Esters. It should be sealed in the cool and dry place.
Other characteristics of the Benzoic acid, 2-nitro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.06; (6)ACD/BCF (pH 7.4): 27.06; (7)ACD/KOC (pH 5.5): 368.9; (8)ACD/KOC (pH 7.4): 368.9; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 49.2 cm3; (15)Molar Volume: 155.6 cm3; (16)Polarizability: 19.5×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 126.1 °C; (20)Enthalpy of Vaporization: 51.34 kJ/mol; (21)Boiling Point: 275 °C at 760 mmHg; (22)Vapour Pressure: 0.00523 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 2-nitro-, ethyl ester could be obtained by the reactants of ethanol and 2-nitro-benzoic acid. This reaction needs the reagent of SOCl2. The yield is 47 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.
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Uses of this chemical: The Benzoic acid, 2-nitro-, ethyl ester could react with methanol, and obtain the 2-amino-benzoic acid methyl ester. This reaction needs the reagent of Sm, I2, and the solvent of methanol. The yield is 86 %. In addition, this reaction should be taken for 5 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing if you use it. Do not breathe vapour. 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-])c1ccccc1C(=O)OCC
2.InChI: InChI=1/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3
3.InChIKey: CPNMAYYYYSWTIV-UHFFFAOYAJ