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Cas Database |
| Name |
Pyrrole-3-carboxaldehyde |
EINECS | N/A |
| CAS No. | 7126-39-8 | Density | 1.197 g/cm3 |
| PSA | 32.86000 | LogP | 0.82720 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C5H5NO | Boiling Point | 238.3 °C at 760 mmHg |
| Molecular Weight | 95.1008 | Flash Point | 103.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Pyrrole-3-carboxaldehyde(7CI,8CI);3-Formylpyrrole;1H-Pyrrole-3-carboxaldehyde 95%;3-Pyrrolecarboxaldehyde;pyrrole-3-carboxaldehyde;pyrrole-3-carbaldehyde;AC-776/25122024;AC1LD0DZ;CID640308;ZINC02581109;AC-4315;TL80073582; |
Article Data | 46 |
Pyrrole-3-carboxaldehyde Synthetic route
- 87630-35-1
N-triisopropylsilylpyrrole
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: N,N-dimethyl-formamide With phosgene In dichloromethane at 0℃; for 0.5h; Stage #2: N-triisopropylsilylpyrrole In dichloromethane for 0.5h; Reflux; Stage #3: With sodium hydroxide at 20℃; for 12h; | 98% |
| Stage #1: N,N-dimethyl-formamide With oxalyl dichloride In dichloromethane at 0℃; for 0.5h; Inert atmosphere; Stage #2: N-triisopropylsilylpyrrole In dichloromethane at 50℃; for 0.5h; Inert atmosphere; Stage #3: With sodium hydroxide at 20℃; Inert atmosphere; | 85% |
| Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 0 - 5℃; for 1.5h; Vilsmeier-Haack Formylation; Stage #2: N-triisopropylsilylpyrrole In dichloromethane for 2h; | 71.9% |
- 90971-76-9
1-(triisopropylsilyl)-1H-pyrrole-3-carbaldehyde
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride | 86% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.0833333h; Ambient temperature; | 86% |
| With sodium hydroxide for 4h; Inert atmosphere; |
- 7126-53-6
4-formyl-1H-pyrrole-2-carboxylic acid
A
- 7126-39-8
pyrrole-3-carboxaldehyde
B
- 124-38-9
carbon dioxide
| Conditions | Yield |
|---|---|
| With copper chromite In quinoline at 185℃; for 0.2h; | A 76% B n/a |
- 87630-35-1
N-triisopropylsilylpyrrole
- 3724-43-4, 149409-22-3
Vilsmeier reagent
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| With sodium hydroxide | 72% |
- 35302-95-5
2,4,5-triiodo-3-formylpyrrole
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| With hydrogen; sodium acetate; palladium on activated charcoal In ethanol under 2585.7 Torr; for 2h; | 70% |
- 117067-97-7
isopropylidene-(1H-pyrrol-3-yl)-ammonium chloride
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| With sodium hydroxide for 4h; Ambient temperature; | 69% |
| With sodium hydroxide In water at 20℃; for 2h; | 37.6% |
| With sodium hydroxide; water at 20℃; for 4h; |
- 934961-85-0
(E)-1,1-difluoro-4-ethoxy-2-(aminomethyl)-3-buten-2-ol
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetonitrile at 20℃; for 24h; | 48% |
- 3724-43-4, 149409-22-3
Vilsmeier reagent
- 7126-39-8
pyrrole-3-carboxaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: pyrrole With sodium hydride In tetrahydrofuran at 0℃; for 1.5h; Stage #2: With triisopropylsilyl chloride In tetrahydrofuran at 0 - 10℃; for 1.5h; Stage #3: Vilsmeier reagent With sodium hydroxide; water more than 3 stages; | 38% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-(trisopropylsilyl)pyrrole; Vilsmeier reagent In dichloromethane at 0℃; Vilsmeier formylation; Reflux; Stage #2: With water; sodium hydroxide at 20℃; for 2h; | 38% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid | 22% |
| With trifluorormethanesulfonic acid In 1,2-dichloro-ethane for 21h; Heating; | 3 g |
Pyrrole-3-carboxaldehyde Specification
The Pyrrole-3-carboxaldehyde with CAS registry number of 7126-39-8 is also known as 3-Pyrrolecarboxaldehyde. The IUPAC name is 1H-pyrrole-3-carbaldehyde. It belongs to product categories of Pharmaceutial intermediates; Aldehydes; Pyrroles & Indoles; Pyrroles & Indoles. In addition, the formula is C5H5NO and the molecular weight is 95.10. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Pyrrole-3-carboxaldehyde are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.54; (8)ACD/KOC (pH 7.4): 29.54; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 27.43 cm3; (15)Molar Volume: 79.4 cm3; (16)Polarizability: 10.87×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 103.9 °C; (20)Enthalpy of Vaporization: 47.52 kJ/mol; (21)Boiling Point: 238.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0426 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=Cc1ccnc1
2. InChI: InChI=1/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
3. InChIKey: CHNYVNOFAWYUEG-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
5. Std. InChIKey: CHNYVNOFAWYUEG-UHFFFAOYSA-N
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