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| CAS No.: | 1003-29-8 |
|---|---|
| Name: | Pyrrole-2-carboxaldehyde |
| Article Data: | 110 |
| Molecular Structure: | |
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| Formula: | C5H5NO |
| Molecular Weight: | 95.1008 |
| Synonyms: | Pyrrole-2-carboxaldehyde(6CI,7CI,8CI);2-Formylpyrrole;2-Pyrrolaldehyde;2-Pyrrolecarbaldehyde;2-Pyrrolylcarboxaldehyde;NSC 112885;NSC 66394;Pyrrole-2-aldehyde; |
| EINECS: | 213-705-5 |
| Density: | 1.197 g/cm3 |
| Melting Point: | 43-46 °C(lit.) |
| Boiling Point: | 219.1 °C at 760 mmHg |
| Flash Point: | 106.7 °C |
| Solubility: | Soluble in chloroform, dimethyl sulfoxide and methanol. Insoluble in water. |
| Appearance: | Yellow foam |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25-37/39 |
| PSA: | 32.86000 |
| LogP: | 0.82720 |
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Specification
The 2-Pyrrolecarboxaldehyde with cas registry number of 1003-29-8 is yellow foam. It also has other registry number which is 129006-63-9. Its EINECS registry number is 213-705-5. Both its systematic name and IUPAC name are the same which is called 1H-pyrrole-2-carbaldehyde. This chemical belongs to several categories: Pharmaceutial intermediates; Pyrrole & Pyrrolidine & Pyrroline; Aromatics Compounds; Benzenes. It is sensitive to air. And it is stored at 2-8°C.
The physical properties about this chemical are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 1.81; (7)ACD/KOC (pH 5.5): 53.22; (8)ACD/KOC (pH 7.4): 53.22; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.607; (13)Molar Refractivity: 27.43 cm3; (14)Molar Volume: 79.4 cm3; (15)Surface Tension: 50.7 dyne/cm; (16)Density: 1.197 g/cm3; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 45.55 kJ/mol; (19)Boiling Point: 219.1 °C at 760 mmHg; (20)Vapour Pressure: 0.121 mmHg at 25°C.
Preparation of 2-Pyrrolecarboxaldehyde: it can be made by reaction of pyrrole and N,N-dimethyl-formamide. This reaction also needs reagent Oxalyl chloride and solvent 1,2-dichloro-ethane.
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Uses of 2-Pyrrolecarboxaldehyde: it can react with benzene-1,2-diamine to synthesize bis-pyrrol-2-ylmethylene-o-phenylenediamine together with solvent CH2Cl2.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, it is better to wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cccn1;
(2)InChI: InChI=1/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H;
(3)InChIKey: ZSKGQVFRTSEPJT-UHFFFAOYAN