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| CAS No.: | 109-97-7 |
|---|---|
| Name: | Pyrrole |
| Molecular Structure: | |
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|
|
| Formula: | C4H5N |
| Molecular Weight: | 67.0904 |
| Synonyms: | Pyrrole(8CI);1-Aza-2,4-cyclopentadiene;Azole;Divinylenimine;Imidole;Monopyrrole;NSC 62777;Pyrrol;1H-Pyrrole; |
| EINECS: | 203-724-7 |
| Density: | 0.99 g/cm3 |
| Melting Point: | -23 °C |
| Boiling Point: | 129.76 °C at 760 mmHg |
| Flash Point: | 33.333 °C |
| Solubility: | 60 g/L (20 °C) in water |
| Appearance: | colourless to brown liquid with chloroform odour |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-20-25-41 |
| Safety: | 26-37/39-45-39-24-16 |
| Transport Information: | UN 1993 |
| PSA: | 15.79000 |
| LogP: | 1.01470 |
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diethyl 2,6-dimethyl-4-(1H-pyrrol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
A
- 109-97-7
pyrrole
B
- 1149-24-2
2,6-dimethyl-pyridine-3,5-dicarboxylic acid diethyl ester
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol for 1h; Heating; | A n/a B 100% |
| Conditions | Yield |
|---|---|
| With sodium methylate In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents; reaction time; | A n/a B 100% |
- 17639-64-4
N-p-toluenesulfonylpyrrole
- 109-97-7
pyrrole
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethyl sulfoxide at 20℃; for 1h; Inert atmosphere; Darkness; Schlenk technique; | 99% |
| With 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In water; acetonitrile for 20h; Irradiation; | 70 %Spectr. |
- 78307-76-3
N,N-dimethyl-1H-pyrrol-1-amine
- 109-97-7
pyrrole
| Conditions | Yield |
|---|---|
| at 850℃; under 0.032 - 0.073 Torr; for 0.316667h; Temperature; Pressure; | 99% |
- 103872-45-3
1-(tert-butyldimethylsilyl)-1H-pyrrole
- 109-97-7
pyrrole
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.0166667h; Ambient temperature; deprotection; | 94% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents; | A n/a B 93% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents; | A n/a B 89% |
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid for 0.5h; Ambient temperature; | A 15% B 85% |
| With trifluoroacetic acid for 0.5h; Product distribution; Ambient temperature; | A 15% B 85% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 12h; Product distribution; Further Variations:; Reagents; | A 85% B n/a |
- 113123-61-8
1-methyl-4-<2-(4-pyrrolyl)ethyl>pyridinium iodide
A
- 109-97-7
pyrrole
B
- 21351-43-9
4-ethenyl-1-methylpyridinium iodide
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; acetone at 25℃; for 24h; | A 84% B n/a |
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- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- Total:33 Page 1 of 1 1
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Consensus Reports
Specification
The IUPAC name of Pyrrole is 1H-pyrrole. With the CAS registry number 109-97-7, it is also named as 1-Aza-2,4-cyclopentadiene. The product's categories are Porphyrins; Pyrrole; Halogenated; Organohalides; Porphyrin Building Blocks; Alkoxy; Organoborons; Functional Materials; Pyrroles (for Conduting Polymer Research); Reagents for Conducting Polymer Research, and the other registry numbers are 21995-14-2; 45361-50-0. Besides, it is colourless to brown liquid with chloroform odour, which should be stored in a cool, ventilated warehouse at 0-6 °C. In addition, its molecular formula is C4H5N and molecular weight is 67.09.
The other characteristics of this product can be summarized as: (1)EINECS: 203-724-7; (2)ACD/LogP: 0.85; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.845; (5)ACD/LogD (pH 7.4): 0.845; (6)ACD/BCF (pH 5.5): 2.584; (7)ACD/BCF (pH 7.4): 2.584; (8)ACD/KOC (pH 5.5): 68.671; (9)ACD/KOC (pH 7.4): 68.671; (10)#H bond acceptors: 1; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 20.686 cm3; (15)Molar Volume: 67.756 cm3; (16)Surface Tension: 36.799 dyne/cm; (17)Density: 0.99 g/cm3; (18)Flash Point: 33.333 °C; (19)Melting Point: -23 °C; (20)Water solubility: 60 g/L (20 °C); (21)Enthalpy of Vaporization: 38.75 kJ/mol; (22)Boiling Point: 129.76 °C at 760 mmHg; (23)Vapour Pressure: 12.234 mmHg at 25 °C.
Preparation of Pyrrole: this chemical can be prepared by treating Furan with Ammonia in the presence of solid acid catalysts.
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Uses of Pyrrole: this chemical can be used for the synthesis of drugs and spices and other fine chemicals. It can also be used as standard substance in chromatographic analysis. Additionally, it is used in organic synthesis and pharmaceutical industry. And it can react with 4-Chloro-benzoyl chloride to get 1-(4-Chloro-benzoyl)-pyrrole.
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This reaction needs Et3N, DMAP and CH2Cl2 at ambient temperature. The yield is 82 %.
When you are using this chemical, please be cautious about it as the following: it is flammable, so please keep away from sources of ignition. It is also harmful by inhalation, and toxic if swallowed. Moreover, it is risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable gloves and eye/face protection to avoid contact with skin. Furthermore, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CNC=C1
(2)InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
(3)InChIKey: KAESVJOAVNADME-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 98mg/kg (98mg/kg) | Progress in Biochemical Pharmacology. Vol. 1, Pg. 542, 1965. | |
| mouse | LD50 | subcutaneous | 61mg/kg (61mg/kg) | "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 4, Pg. 335, 1969. | |
| rabbit | LDLo | intraperitoneal | 150mg/kg (150mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930. | |
| rabbit | LDLo | oral | 147mg/kg (147mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930. |
| rabbit | LDLo | subcutaneous | 250mg/kg (250mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 36, Pg. 387, 1930. |