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| CAS No.: | 775-16-6 |
|---|---|
| Name: | 1-Benzyl-3-pyrrolidinone |
| Article Data: | 10 |
| Cas Database | |
| Molecular Structure: | |
|
|
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| Formula: | C11H13NO |
| Molecular Weight: | 175.23 |
| Synonyms: | 3-Pyrrolidinone,1-benzyl- (7CI,8CI);1-(Phenylmethyl)-3-pyrrolidinone;1-Benzyl-3-pyrrolidone;N-Benzyl-3-pyrrolidinone; |
| EINECS: | 212-274-0 |
| Density: | 1.133 g/cm3 |
| Boiling Point: | 342.7 °C at 760 mmHg |
| Flash Point: | 116.7 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-37/39-24/25-36 |
| PSA: | 20.31000 |
| LogP: | 1.39930 |
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Specification
The systematic name of 1-Benzyl-3-pyrrolidinone is 1-benzylpyrrolidin-3-one. With the CAS registry number 775-16-6, it is also named as 1-(Benzyl)pyrrolidin-3-one. The product's categories are Amines and Anilines; Carbonyl Compounds; Pyrrole & Pyrrolidine& Pyrroline; Building Blocks; Heterocyclic Building Blocks; Pyrrolidines. It is clear yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be stored in the cold place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 2.65; (7)ACD/KOC (pH 5.5): 33; (8)ACD/KOC (pH 7.4): 69.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 51.31 cm3; (15)Molar Volume: 154.5 cm3; (16)Polarizability: 20.34×10-24 cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.133 g/cm3; (19)Flash Point: 116.7 °C; (20)Enthalpy of Vaporization: 58.65 kJ/mol; (21)Boiling Point: 342.7 °C at 760 mmHg; (22)Vapour Pressure: 7.38E-05 mmHg at 25°C.
Preparation of 1-Benzyl-3-pyrrolidinone: It can be obtained by benzylamine and 1-bromo-but-3-en-2-one. This reaction needs reagent K2CO3 and solvent diethyl ether. The yield is 39%.
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Uses of 1-Benzyl-3-pyrrolidinone: It can react with methylamine to get 1-benzyl-3-methylamino-pyrrolidine. This reaction needs reagent NaBH4 and solvents methanol, H2O at ambient temperature. The reaction time is 1 hours. The yield is 61%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C2CN(Cc1ccccc1)CC2
2. InChI:InChI=1/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2
3. InChIKey:DHGMDHQNUNRMIN-UHFFFAOYAD