Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

4-Propanoyl-1H-pyrrole-2-carboxylate

Related Products

Hot Products

Name

4-Propanoyl-1H-pyrrole-2-carboxylate

EINECS N/A
CAS No. 111468-94-1 Density 1.302 g/cm3
PSA 70.16000 LogP 1.30560
Solubility N/A Melting Point 216-220 °C
Formula C8H8NO3- Boiling Point 415.4 °C at 760 mmHg
Molecular Weight 167.16 Flash Point 205 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:;
Molecular Structure Molecular Structure of 111468-94-1 (4-PROPIONYL-1H-PYRROLE-2-CARBOXYLIC ACID) Hazard Symbols IrritantXi
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

Article Data 1

4-Propanoyl-1H-pyrrole-2-carboxylate 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%.
 

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%.

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

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 111468-94-1