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| CAS No.: | 75428-45-4 |
|---|---|
| Name: | 2-NITROTHIOPHENE-4-CARBOXALDEHYDE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C5H3NO3S |
| Molecular Weight: | 157.15 |
| Synonyms: | 2-Nitrothiophene-4-carboxaldehyde;4-Formyl-2-nitrothiophene;5-Nitro-3-thiophenecarboxaldehyde; |
| Density: | 1.534 g/cm3 |
| Melting Point: | 79-81°C |
| Boiling Point: | 283.3 °C at 760 mmHg |
| Flash Point: | 125.2 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 91.13000 |
| LogP: | 1.99200 |
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- Total:18 Page 1 of 1 1
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Specification
The 5-Nitrothiophene-3-carbaldehyde with CAS registry number of 75428-45-4 is also called 2-Nitrothiophene-4-carboxaldehyde and 3-Thiophenecarboxaldehyde,5-nitro-. It belongs to categories of Aldehydes; Thiophenes & Benzothiophenes. Both systematic name and IUPAC name are the same which is called 5-nitrothiophene-3-carbaldehyde.
Physical properties about this chemical are: (1) ACD/LogP: 1.14; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.14; (4) ACD/LogD (pH 7.4): 1.14; (5) ACD/BCF (pH 5.5): 4.33; (6) ACD/BCF (pH 7.4): 4.33; (7) ACD/KOC (pH 5.5): 99.35; (8) ACD/KOC (pH 7.4): 99.35; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 91.13 Å2; (13) Index of Refraction: 1.662; (14) Molar Refractivity: 37.93 cm3 ; (15) Molar Volume: 102.4 cm3; (16) Polarizability: 15.03×10-24 cm3; (17) Surface Tension: 65.1 dyne/cm; (18) Density: 1.534 g/cm3; (19) Flash Point: 125.2 °C; (20) Enthalpy of Vaporization: 52.23 kJ/mol; (21) Boiling Point: 283.3 °C at 760 mmHg; (22) Vapour Pressure: 0.00318 mmHg at 25°C. (23) Complexity: 156.
Uses of 5-Nitrothiophene-3-carbaldehyde: it can react with acetoacetic acid methyl ester and 3-amino-but-2-enoic acid methyl ester to give 2,6-dimethyl-4-(5-nitro-thiophen-3-yl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester.
This reaction occurs with reagent ethanol and other condition of heating for 6 hours. The yield is 20%.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. Avoid contact with skin and eyes. And do not breathe dust.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1scc(C=O)c1;
(2) InChI: InChI=1/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H;
(3) InChIKey: JYVNBTUBCTXNBI-UHFFFAOYAL;
(4) Std. InChI: InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H;
(5) Std. InChIKey: JYVNBTUBCTXNBI-UHFFFAOYSA-N