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CAS No.: | 932-17-2 |
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Name: | 1-ACETYL-2-PYRROLIDONE |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C6H9NO2 |
Molecular Weight: | 127.143 |
Synonyms: | 1-Acetyl-2-pyrrolidinone;1-Acetyl-2-pyrrolidone;1-Acetylpyrrolidone;N-Acetyl-2-pyrrolidinone;N-Acetyl-2-pyrrolidone;N-Acetyl-a-pyrrolidinone;N-Acetyl-a-pyrrolidone;N-Acetylbutyrolactam;N-Acetylpyrrolidinone;N-Acetylpyrrolidone;NSC 50334; |
EINECS: | 213-248-1 |
Density: | 1.182 g/cm3 |
Boiling Point: | 243.8 °C at 760 mmHg |
Flash Point: | 110.7 °C |
Solubility: | Slightly soluble in water |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 37.38000 |
LogP: | 0.09320 |
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The 2-Pyrrolidinone,1-acetyl-, with the CAS registry number 932-17-2 and EINECS registry number 213-248-1, has the systematic name of 1-acetylpyrrolidin-2-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H9NO2.
The characteristics of 2-Pyrrolidinone,1-acetyl- are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.47; (8)ACD/KOC (pH 7.4): 25.47; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 31.34 cm3; (15)Molar Volume: 107.5 cm3; (16)Polarizability: 12.42×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 110.7 °C; (20)Enthalpy of Vaporization: 48.08 kJ/mol; (21)Boiling Point: 243.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0315 mmHg at 25°C.
Preparation of 2-Pyrrolidinone,1-acetyl-: This chemical can be prepared by N-(4-trimethylsilanyl-but-3-ynyl)-acηmide. The reaction will need reagent O2 and CuCl2, catelyst Pd(II), and the menstruum acetonitrile and aq. HCl. The reaction time is 24 hours, and the yield is about 40%.
Uses of 2-Pyrrolidinone,1-acetyl-: It can be used to produce 1-acetyl-5-fluoro-pyrrolidin-2-one. This reaction will need reagent Et3N-5HF, and the menstruum acetonitrile. The reaction temperature is -45°C, and the yield is about 70%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(C(=O)C)CCC1
(2)InChI: InChI=1/C6H9NO2/c1-5(8)7-4-2-3-6(7)9/h2-4H2,1H3
(3)InChIKey: YLHUPYSUKYAIBW-UHFFFAOYAH
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01132, |