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| CAS No.: | 111468-94-1 |
|---|---|
| Name: | 4-PROPIONYL-1H-PYRROLE-2-CARBOXYLIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H8NO3- |
| Molecular Weight: | 167.16 |
| Synonyms: | 4-PROPIONYL-1H-PYRROLE-2-CARBOXYLIC ACID;4-Propanoyl-1H-pyrrole-2-carboxylic acid;2-Carboxy-4-(ethylcarbonyl)-1H-pyrrole, 4-Propionyl-1H-pyrrole-2-carboxylic acid |
| Density: | 1.302 g/cm3 |
| Melting Point: | 216-220 °C |
| Boiling Point: | 415.4 °C at 760 mmHg |
| Flash Point: | 205 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 70.16000 |
| LogP: | 1.30560 |
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- Total:18 Page 1 of 1 1
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Specification
The 4-Propanoyl-1H-pyrrole-2-carboxylate has the CAS registry number 111480-86-5. This chemical's molecular formula is C8H8NO3- and molecular weight is 166.15.
Physical properties of 4-Propanoyl-1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2.05; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 59.3 Å2; (12)Flash Point: 205 °C; (13)Enthalpy of Vaporization: 70.47 kJ/mol; (14)Boiling Point: 415.4 °C at 760 mmHg; (15)Vapour Pressure: 1.21E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(5-trichloroacetyl-1H-pyrrol-3-yl)-propan-1-one by heating. This reaction will need reagent 20% aq. NaOH with the reaction time of 1 hour. The yield is about 71%.
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Uses of 4-Propanoyl-1H-pyrrole-2-carboxylate: it can be used to produce 2,4,5-triiodo-3-propionylpyrrole at the temperature of 80 °C. It will need reagent aq. sodium bicarbonate, I2, KI with the reaction time of 2 hours. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(=O)C1=CNC(=C1)C(=O)[O-]
(2)InChI: InChI=1S/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)/p-1
(3)InChIKey: ZCFLLRUDRAKKFL-UHFFFAOYSA-M