1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester

HCID 96598

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Basic information

CAS: 3284-51-3
Standard SMILES: CCOC(=O)c1ccc(C)[nH]1
InChIKey: RIUNZXNCMZMRMP-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: 1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
IUPAC: ethyl 5-methyl-1H-pyrrole-2-carboxylate
English name: Ethyl 5-methyl-1H-pyrrole-2-carboxylate
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

Ethyl 5-methyl-1H-pyrrole-2-carboxylate3284-51-35-Methyl-1H-pyrrole-2-carboxylic acid ethyl ester1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl esterNSC 81362BRN 0122975AI3-35114DTXSID101865065-22-01-00417 (Beilstein Handbook Reference)RefChem:79955DTXCID80108997InChI=1/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H

Show more names

Ethyl-5-Methylpyrrol-2-carboxylateEthyl 5-Methylpyrrole-2-carboxylate 97+%3-ethyl-5-methyl-1H-pyrrole-2-carboxylate5-METHYL-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTERPyrrole-2-carboxylic acid, 5-methyl-, ethyl ester

Ethyl 5-Methylpyrrole-2-carboxylateMFCD01006731NSC81362NSC-81362AKOS006240021AC-7302FS-3047SY005566

Database identifiers

CAS: 3284-51-3
PubChem CID: 96598
DTXSID: DTXSID10186506
Nikkaji: J51.429B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 100 °C · 100 °C
Boiling point: 264.9 · 264.9±20.0 °C(Predicted)
Density: 1.106 · 1.106±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 15.97 · 15.97±0.50(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
InChIKey: RIUNZXNCMZMRMP-UHFFFAOYSA-N
SMILES: N1C(C)=CC=C1C(OCC)=O
CAS DataBase Reference: 3284 · 3284-51-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

Safety data

hs_code: 2933998090
hazard_code: Xi
hazard_class: IRRITANT

Chemistry & industry

Applications

UsesEthyl 5-methyl-1H-pyrrole-2-carboxylate is used as a pharmaceutical intermediate and solvent, and can also be used as a raw material for organic synthesis, a fragrance intermediate, a plasticizer, and an additive.