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126481-00-3

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Basic Information
CAS No.: 126481-00-3
Name: METHYL 1-ACETYL-1H-PYRROLE-3-CARBOXYLATE
Article Data: 1
Molecular Structure:
Molecular Structure of 126481-00-3 (METHYL 1-ACETYL-1H-PYRROLE-3-CARBOXYLATE)
Formula: C8H9NO3
Molecular Weight: 167.16
Synonyms: Methyl 1-acetyl-1H-pyrrole-3-carboxylate;
Density: 1.17 g/cm3
Melting Point: 91-97 °C
Boiling Point: 271.485 °C at 760 mmHg
Flash Point: 117.99 °C
Hazard Symbols: IrritantXi
Risk Codes: 37/38-41
Safety: 26-39
PSA: 48.30000
LogP: 0.93480
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Specification

The 1H-Pyrrole-3-carboxylic acid, 1-acetyl-, methyl ester has the CAS registry number 126481-00-3. It belongs to the product categories of Acetylgroup; Chemical Synthesis; Heterocyclic Building Blocks; New Products for Chemical Synthesis; Pyrroles. This chemical's molecular formula is C8H9NO3 and molecular weight is 167.16. What's more, its systematic name is methyl 1-acetyl-1H-pyrrole-3-carboxylate. 

Physical properties of 1H-Pyrrole-3-carboxylic acid, 1-acetyl-, methyl ester are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 109; (8)ACD/KOC (pH 7.4): 109; (9)#H bond acceptors: 4 ; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.3 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 43.54 cm3; (15)Molar Volume: 142.88 cm3; (16)Polarizability: 17.261×10-24cm3; (17)Surface Tension: 39.42 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 117.99 °C; (20)Enthalpy of Vaporization: 50.972 kJ/mol; (21)Boiling Point: 271.485 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.

Preparation: this chemical can be prepared by E-dimethoxy-4,4 (N-methylene acetamido)-2 butyrate de methyle at the ambient temperature. This reaction will need reagent 1 N HCl and solvent CHCl3 with the reaction time of 20 min. The yield is about 95%.

1H-Pyrrole-3-carboxylic acid, 1-acetyl-, methyl ester can be prepared by E-dimethoxy-4,4 (N-methylene acetamido)-2 butyrate de methyle at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
It is irritating to respiratory system and skin. It has a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccn(c1)C(=O)C
(2)InChI: InChI=1S/C8H9NO3/c1-6(10)9-4-3-7(5-9)8(11)12-2/h3-5H,1-2H3
(3)InChIKey: XNEPOBYEFLQFMM-UHFFFAOYSA-N