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| CAS No.: | 4521-33-9 |
|---|---|
| Name: | 5-NITROTHIOPHENE-2-CARBOXALDEHYDE |
| Article Data: | 30 |
| Molecular Structure: | |
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|
|
| Formula: | C5H3NO3S |
| Molecular Weight: | 157.15 |
| Synonyms: | 2-Formyl-5-nitrothiophene;2-Nitrothiophene-5-carboxaldehyde;5-Nitro-2-formylthiophene;5-Nitro-2-thienylaldehyde;5-Nitro-2-thienylcarboxaldehyde;5-Nitro-2-thiophenealdehyde;5-Nitro-2-thiophenecarboxaldehyde;5-Nitrothiophene-2-carbaldehyde;NSC 168226;5-Nitrothiophene-2-carboxaldehyde; |
| EINECS: | 224-850-9 |
| Density: | 1.534 g/cm3 |
| Melting Point: | 75-77 °C |
| Boiling Point: | 297.2 °C at 760 mmHg |
| Flash Point: | 133.5 °C |
| Solubility: | Insoluble in water. |
| Appearance: | yellow solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 91.13000 |
| LogP: | 1.99200 |
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- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 20898-85-5
(5-nitrothiophen-2-yl)methanol
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
| Conditions | Yield |
|---|---|
| With silica-supported Jones reagent In dichloromethane for 0.00269444h; | 99.8% |
- 14289-24-8
5-nitrothiophene-2-carboxaldehyde diacetate
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 65℃; for 8h; | 80% |
| With ethanol; sulfuric acid | |
| With hydrogenchloride | |
| With sulfuric acid |
- 20898-86-6
2-(chloromethyl)-5-nitrothiophene
- 147225-22-7
2-lithio-2-nitropropane
A
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
B
- 74786-70-2
2-isopropylidenemethyl-5-nitrothiophene
| Conditions | Yield |
|---|---|
| In methanol for 0.25h; Ambient temperature; Irradiation; | A n/a B 61% C 7% D 5% |
- 20898-86-6
2-(chloromethyl)-5-nitrothiophene
A
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
B
- 74786-70-2
2-isopropylidenemethyl-5-nitrothiophene
| Conditions | Yield |
|---|---|
| With lithium 2-nitropropane In methanol for 0.25h; Ambient temperature; Irradiation; | A n/a B 61% C 7% D 5% |
- 98-03-3
thiophene-2-carbaldehyde
A
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
B
- 57500-53-5
4-nitrothiophene-2-carbaldehyde
| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid at 0℃; for 0.5h; | A 13% B 46% |
| With sulfuric acid; nitric acid at -10℃; for 0.0833333h; | A n/a B 40% |
| With sulfuric acid; potassium nitrate at 0℃; for 0.5h; Inert atmosphere; Schlenk technique; | A n/a B 40% |
- 87207-17-8
2-(1'-chloro-2',2'-dimethylpropyl)-5-nitrothiophene
A
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
B
- 87207-23-6
2,2-dimethyl-1-(5'-nitro-2'-thienyl)-1-propanol
C
- 83054-95-9
2,2-dimethyl-1-(5'-nitro-2'-thienyl)-propane-1-one
| Conditions | Yield |
|---|---|
| With 2-lithio-2-nitropropane In dimethyl sulfoxide at 20℃; for 1.1h; | A 7% B 7% C 42% |
| With 2-lithio-2-nitropropane In dimethyl sulfoxide at 20℃; for 1.1h; Mechanism; Irradiation; | A 7% B 5% C 42% |
- 20898-83-3
(5'-nitro-2'-thienyl)methyl acetate
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
| Conditions | Yield |
|---|---|
| With sodium thiophenolate In dimethyl sulfoxide for 0.2h; | 15% |
- 20898-86-6
2-(chloromethyl)-5-nitrothiophene
- 4521-33-9
5-nitro-2-thiophenecarboxaldehyde
| Conditions | Yield |
|---|---|
| With sodium thiophenolate In dimethyl sulfoxide for 0.166667h; | 7% |
| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride at -14℃; Kinetics; Rate constant; Thermodynamic data; other temperatures, E, lg A, ΔH(excit.), ΔS(excit.); |
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Specification
The 5-Nitrothiophene-2-carboxaldehyde, with the CAS registry number 4521-33-9, it is also named as 2-Thiophenecarboxaldehyde,5-nitro-. The product's categories are Heterocycles; Thiophenes. Besides, it is yellow solid, which should be sealed in a dark, ventilated and dry place. In addition, its molecular formula is C5H3NO3S and molecular weight is 157.15. Its systematic name is 5-Nitrothiophene-2-carboxaldehyde.
Physical properties about 5-Nitrothiophene-2-carboxaldehyde are: (1)EINECS: 224-850-9; (2)ACD/LogP: 1.15; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.15; (5)ACD/LogD (pH 7.4): 1.15; (6)ACD/BCF (pH 5.5): 4.41; (7)ACD/BCF (pH 7.4): 4.41; (8)ACD/KOC (pH 5.5): 100.6; (9)ACD/KOC (pH 7.4): 100.6; (10)#H bond acceptors: 4; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 91.13 Å2; (14)Index of Refraction: 1.662; (15)Molar Refractivity: 37.93 cm3; (16)Molar Volume: 102.4 cm3; (17)Polarizability: 15.03×10-24cm3; (18)Surface Tension: 65.1 dyne/cm; (19)Density: 1.534 g/cm3; (20)Flash Point: 133.5 °C; (21)Melting point: 75-77 °C; (22)Enthalpy of Vaporization: 53.7 kJ/mol; (23)Boiling Point: 297.2 °C at 760 mmHg; (24)Vapour Pressure: 0.00137 mmHg at 25 °C.
Preparation of 5-Nitrothiophene-2-carboxaldehyde: 5-Nitrothiophene-2-carboxaldehyde can be prepared by thiophene-2-carbaldehyde.
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This reaction needs HNO3, H2SO4 at temperature of 0 °C. The reaction time is 30 min. The yield is 46 %.
Uses of 5-Nitrothiophene-2-carboxaldehyde: it can react with benzene-1,2-diamine to get 2-(5-nitro-thiophen-2-yl)-1H-benzoimidazole.
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This reaction will occur at temperature of 350 °C. The yield is 50 %.
When you are using 5-Nitrothiophene-2-carboxaldehyde, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=Cc1sc([N+](=O)[O-])cc1
(2)Std. InChI:InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H;
(3)Std. InChIKey:CHTSWZNXEKOLPM-UHFFFAOYSA-N;