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| CAS No.: | 932-62-7 |
|---|---|
| Name: | 3-ACETYL-1-METHYLPYRROLE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H9NO |
| Molecular Weight: | 123.155 |
| Synonyms: | Ketone,methyl 1-methylpyrrol-3-yl (7CI,8CI);1-Methyl-3-acetylpyrrole;3-Acetyl-1-methyl-1H-pyrrole;3-Acetyl-1-methylpyrrole;3-Acetyl-N-methylpyrrole;N-Methyl-3-acetylpyrrole; |
| EINECS: | 604-604-1 |
| Density: | 1 g/cm3 |
| Boiling Point: | 202.5 °C at 760 mmHg |
| Flash Point: | 76.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 22.00000 |
| LogP: | 1.22770 |
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Specification
The IUPAC name of 3-Acetyl-1-methylpyrrole is 1-(1-methylpyrrol-3-yl)ethanone. With the CAS registry number 932-62-7, it is also named as Ethanone,1-(1-methyl-1H-pyrrol-3-yl)-. The product's categories are Pyrroles (for Conduting Polymer Research); Reagents for Conducting Polymer Research; Functional Materials; Building Blocks; Heterocyclic Building Blocks; Pyrroles. Besides, it should be stored in sealed containers in cool and dry place. In addition, its molecular formula is C7H9NO and molecular weight is 123.15.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1.86; (7)ACD/KOC (pH 5.5): 54.23; (8)ACD/KOC (pH 7.4): 54.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 36.68 cm3; (15)Molar Volume: 122.7 cm3; (16)Polarizability: 14.54×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 1 g/cm3; (19)Flash Point: 76.2 °C; (20)Enthalpy of Vaporization: 43.87 kJ/mol; (21)Boiling Point: 202.5 °C at 760 mmHg; (22)Vapour Pressure: 0.292 mmHg at 25 °C.
Preparation of 3-Acetyl-1-methylpyrrole: this chemical can be prepared by Bromomethane and 1-Pyrrol-3-yl-ethanone.
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This reaction needs K2CO3, Tetrabutylammonium bromide and Butan-2-one at temperature of 60 °C. The reaction time is 12 hours. The yield is 70 %.
Uses of 3-Acetyl-1-methylpyrrole: it can be used to produce 1-Methyl-3-chloroacetylpyrrole.
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This reaction needs Benzyltrimethylammonium dichloroiodate and Tetrahydrofuran at ambient temperature. The yield is 75 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccn(c1)C)C
(2)InChI: InChI=1/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
(3)InChIKey: SZYIVZGXCXFXDN-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
(5)Std. InChIKey: SZYIVZGXCXFXDN-UHFFFAOYSA-N