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Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate structure
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate structure

Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

Iupac Name:ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
CAS No.: 2199-51-1
Molecular Weight:167.208
Modify Date.: 2022-03-18 02:11
Introduction: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites. Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylateSupplier View more+
1. Names and Identifiers
1.1 Name
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
1.2 Synonyms

1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester 1H-Pyrrole-3-carboxylic acid,2,4-dimethyl-,ethyl ester 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester 2,4-dimethylpyrrole-3-carboxylic acid ethyl ester Ethyl 2,4-dimethylpyrrole-3-carboxylate ethyl ester ethyl2,4-dimethyl-lH-pyrrole-3-carboxylate F9995-0105 MFCD01365811

1.3 CAS No.
2199-51-1
1.4 CID
137481
1.5 EINECS(EC#)
606-885-5
1.6 Molecular Formula
C9H13NO2 (isomer)
1.7 Inchi
InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
1.8 InChkey
QWSFDUPEOPMXCV-UHFFFAOYSA-N
1.9 Canonical Smiles
CCOC(=O)C1=C(NC=C1C)C
1.10 Isomers Smiles
CCOC(=O)C1=C(NC=C1C)C
2. Properties
3.1 Density
1.08
3.1 Melting point
122-123°C
3.1 Boiling point
291 °C at 760 mmHg
3.1 Refractive index
1.516
3.1 Flash Point
129.8 °C
3.1 Vapour pressure
0.002mmHg at 25°C
3.1 Precise Quality
167.09500
3.1 PSA
42.09000
3.1 logP
1.80820
3.1 Λmax
258nm(EtOH)(lit.)
3.2 Appearance
Red crystal
3.3 Chemical Properties
White to light brown crystalline
3.4 Color/Form
Light-red to Brown Solid
3.5 pKa
16.44±0.50(Predicted)
3. Use and Manufacturing
4.1 Usage
ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites. Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylateSupplier
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
26-36/37/39
5.1 Safety

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
Hazard Note of Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (CAS NO.2199-51-1): Irritant

5.2 Specification

  Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (CAS NO.2199-51-1), its Synonyms are 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester ; 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester ; Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl ester ; Ethyl 2,4-dimethylpyrrole-3-carboxylate 98% ; 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Synthesis Route
9. Computational chemical data
  • Molecular Weight: 167.208g/mol
  • Molecular Formula: C9H13NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 167.094628657
  • Monoisotopic Mass: 167.094628657
  • Complexity: 170
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 42.1
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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