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| CAS No.: | 69604-00-8 |
|---|---|
| Name: | ETHYL 5-NITROBENZOFURAN-2-CARBOXYLATE |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C11H9NO5 |
| Molecular Weight: | 235.196 |
| Synonyms: | 5-Nitro-2-benzofurancarboxylicacid ethyl ester;Ethyl 5-nitrobenzo[b]furan-2-carboxylate;Ethyl 5-nitrobenzo[d]furan-2-carboxylate;Ethyl 5-nitrobenzofuran-2-carboxylate; |
| Density: | 1.362 g/cm3 |
| Melting Point: | 150 °C |
| Boiling Point: | 359.7 °C at 760 mmHg |
| Flash Point: | 171.3 °C |
| Appearance: | Light yellow to light brown powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 22-24/25 |
| PSA: | 85.26000 |
| LogP: | 3.04090 |
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Specification
The CAS register number of 2-Benzofurancarboxylicacid, 5-nitro-, ethyl ester is 69604-00-8. It also can be called as 5-Nitro-2-benzofurancarboxylicacid ethyl ester and the IUPAC name about this chemical is ethyl 5-nitro-1-benzofuran-2-carboxylate. The molecular formula about this chemical is C11H9NO5 and the molecular weight is 235.19. It belongs to the following product categories which include Esters; Fused Ring Systems and so on.
Physical properties about 2-Benzofurancarboxylicacid, 5-nitro-, ethyl ester are: (1)ACD/LogP: 2.78; (2)ACD/LogD (pH 5.5): 2.78; (3)ACD/LogD (pH 7.4): 2.78; (4)ACD/BCF (pH 5.5): 76.89; (5)ACD/BCF (pH 7.4): 76.89; (6)ACD/KOC (pH 5.5): 778.97; (7)ACD/KOC (pH 7.4): 778.97; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 85.26Å2; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 59.34 cm3; (13)Molar Volume: 172.5 cm3; (14)Polarizability: 23.52x10-24cm3; (15)Surface Tension: 52.7 dyne/cm; (16)Enthalpy of Vaporization: 60.53 kJ/mol; (17)Boiling Point: 359.7 °C at 760 mmHg; (18)Vapour Pressure: 2.34E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1c(oc(c1)C(=O)OCC)cc2
(2)InChI: InChI=1/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
(3)InChIKey: ATHBGWVHAWGMAL-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
(5)Std. InChIKey: ATHBGWVHAWGMAL-UHFFFAOYSA-N