CAS 936-12-9 Ethyl 2-methyl-3-pyrrolecarboxylate (HCID 136747)

Substructure search Find similar structures

Basic information

CAS: 936-12-9
Standard SMILES: CCOC(=O)c1cc[nH]c1C
InChIKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: Ethyl 2-methyl-3-pyrrolecarboxylate
IUPAC: ethyl 2-methyl-1H-pyrrole-3-carboxylate
English name: 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

ETHYL 2-METHYL-3-PYRROLECARBOXYLATERefChem:594468660-778-8ethyl 2-methyl-1H-pyrrole-3-carboxylate936-12-92-Methyl-1H-pyrrole-3-carboxylic acid ethyl esterETHYL 2-METHYLPYRROLE-3-CARBOXYLATEMFCD001017951H-Pyrrole-3-carboxylic acid, 2-methyl-, ethyl esterEthyl2-methyl-1H-pyrrole-3-carboxylate3-ethoxycarbonyl-2-methylpyrroleDTXSID20239476

Show more names

2-methylpyridine-3-ethyl formatePyrrole-3-carboxylic acid, 2-methyl-, ethyl ester1H-Pyrrole-3-carboxylicacid, 2-Methyl-, ethyl ester2-Methyl-1H-Pyrrole-3-Carboxylic Acid Ethyl Ester(WX618048)2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester≥ 97.5% (HPLC)TIANFU CHEM----2-METHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER

HMS1474F19CS-D1657AC-25658EN300-100936NSC81361ChemDiv3_000481HMS263-carbethoxy-2-methylpyrrole

Database identifiers

CAS: 936-12-9
PubChem CID: 136747
DTXSID: DTXSID20239476
ChEMBL: CHEMBL1892702
EC Number: 660-778-8
Nikkaji: J603.504C

Properties

Computed structural properties

XLogP: 1.3
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 PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: 78 · 78-79 °C(Solv: ethanol (64-17-5))
Boiling point: 289.7 · 289.7±20.0 °C(Predicted)
Density: 1.106 · 1.106
storage temp.: 2 · 2-8°C
pka: 16.14 · 16.14±0.50(Predicted)
Appearance: Light yellow to brown Solid
InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4-5,9H,3H2,1-2H3
InChIKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N
SMILES: N1C=CC(C(OCC)=O)=C1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.