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| CAS No.: | 618-98-4 |
|---|---|
| Name: | ETHYL 3-NITROBENZOATE |
| Molecular Structure: | |
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| Formula: | C9H9NO4 |
| Molecular Weight: | 195.175 |
| Synonyms: | Benzoicacid, m-nitro-, ethyl ester (6CI,7CI,8CI);3-Nitrobenzoic acid ethyl ester;Ethyl 3-nitrobenzoate;Ethyl m-nitrobenzoate;NSC 32740;NSC 6762; |
| EINECS: | 210-574-6 |
| Density: | 1.253 g/cm3 |
| Melting Point: | 41 °C |
| Boiling Point: | 298.7 °C at 760 mmHg |
| Flash Point: | 137 °C |
| Appearance: | solid |
| Safety: | 22-24/25 |
| PSA: | 72.12000 |
| LogP: | 2.29470 |
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Specification
This chemical is called Benzoic acid, 3-nitro-, ethyl ester, and its CAS registry number is 618-98-4. With the molecular formula of C9H9NO4, its molecular weight is 195.17. Additionally, its product category is Aromatic Esters.
Other characteristics of the Benzoic acid, 3-nitro-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 72.12 Å2; (9)Index of Refraction: 1.544; (10)Molar Refractivity: 49.2 cm3; (11)Molar Volume: 155.6 cm3; (12)Polarizability: 19.5×10-24cm3; (13)Surface Tension: 46.9 dyne/cm; (14)Density: 1.253 g/cm3; (15)Flash Point: 137 °C; (16)Enthalpy of Vaporization: 53.86 kJ/mol; (17)Boiling Point: 298.7 °C at 760 mmHg; (18)Vapour Pressure: 0.00125 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-nitro-, ethyl ester could be obtained by the reactants of 3-nitro-benzoic acid and ethanol. This reaction needs the reagent of hydrogen chloride.
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When you are using this chemical, please be cautious about it as the following: Don't breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=[N+]([O-])c1cc(ccc1)C(=O)OCC
2.InChI: InChI=1/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
3.InChIKey: MKBIJCPQTPFQKQ-UHFFFAOYAR