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| CAS No.: | 3760-54-1 |
|---|---|
| Name: | 1-Formylpyrrolidine |
| Article Data: | 115 |
| Molecular Structure: | |
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| Formula: | C5H9NO |
| Molecular Weight: | 99.1326 |
| Synonyms: | 1-Formylpyrrolidine;N-Formylpyrrolidine;NSC 42516; |
| EINECS: | 223-175-7 |
| Density: | 1.147 g/cm3 |
| Boiling Point: | 204.4 °C at 760 mmHg |
| Flash Point: | 95 °C |
| Appearance: | clear slightly yellow liquid |
| Safety: | 23-24/25 |
| PSA: | 20.31000 |
| LogP: | 0.81240 |
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Specification
The 1-Formylpyrrolidine is an organic compound with the formula C5H9NO. The IUPAC name of this chemical is pyrrolidine-1-carbaldehyde. With the CAS registry number 3760-54-1, it is also named as Prolinal. It is clear slightly yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.96; (8)ACD/KOC (pH 7.4): 15.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 28.62 cm3; (15)Molar Volume: 86.3 cm3; (16)Polarizability: 11.34×10-24 cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Enthalpy of Vaporization: 44.07 kJ/mol; (19)Vapour Pressure: 0.264 mmHg at 25°C; (20)Exact Mass: 99.068414; (21)MonoIsotopic Mass: 99.068414; (22)Topological Polar Surface Area: 20.3; (23)Heavy Atom Count: 7; (24)Complexity: 66.5.
Preparation of 1-Formylpyrrolidine: It can be obtained by pyrrolidine and trichloromethane. This reaction needs reagent 50percent aq. NaOH and catalytic agent BuN(1+)*F(1-) at temperature of 50 °C. The reaction time is 70 min. The yield is 73%.
Uses of 1-Formylpyrrolidine: It can react with 9-benzyl-1,2,3,4-tetrahydro-carbazole to get 9-benzyl-1,2,3,4-tetrahydrocarbazole-1-carbaldehyde. This reaction needs reagent POCl3 at temperature of 0 °C. The yield is 81%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=CN1CCCC1
2. InChI:InChI=1/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
3. InChIKey:AGRIQBHIKABLPJ-UHFFFAOYAI