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| CAS No.: | 5832-01-9 |
|---|---|
| Name: | 5-NITROTHIOPHENE-2-CARBOXYLICMETHYLESTER |
| Molecular Structure: | |
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| Formula: | C6H5NO4S |
| Molecular Weight: | 187.176 |
| Synonyms: | 5-Nitro-2-(methoxycarbonyl)thiophene;Methyl 5-nitro-2-thienylcarboxylate;Methyl 5-nitro-2-thiophenecarboxylate; |
| EINECS: | 227-412-5 |
| Density: | 1.454 g/cm3 |
| Melting Point: | 99 °C |
| Boiling Point: | 306.9 °C at 760 mmHg |
| Flash Point: | 139.4 °C |
| PSA: | 100.36000 |
| LogP: | 1.96610 |
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- Total:32 Page 1 of 1 1
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Specification
This chemical is called 5-Nitro-2-thiophenecarboxylic acid methyl ester, and its IUPAC name is methyl 5-nitrothiophene-2-carboxylate. With the molecular formula of C6H5NO4S, its molecular weight is 187.17. The CAS registry number of this chemical is 5832-01-9.
Other characteristics of the 5-Nitro-2-thiophenecarboxylic acid methyl ester can be summarised as followings: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.34; (6)ACD/BCF (pH 7.4): 7.34; (7)ACD/KOC (pH 5.5): 144.91; (8)ACD/KOC (pH 7.4): 144.91; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.36 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 42.95 cm3; (15)Molar Volume: 128.6 cm3; (16)Polarizability: 17.02×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.454 g/cm3; (19)Flash Point: 139.4 °C; (20)Enthalpy of Vaporization: 54.74 kJ/mol; (21)Boiling Point: 306.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000751 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1sc([N+](=O)[O-])cc1
2.InChI: InChI=1/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
3.InChIKey: ROZWUNOYMSUTKS-UHFFFAOYAN
4.Std. InChI: InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3