CAS 2199-49-7 Ethyl 4-methyl-1h-pyrrole-3-carboxylate (HCID 235044)

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Basic information

CAS: 2199-49-7
Standard SMILES: CCOC(=O)c1c[nH]cc1C
InChIKey: MMDOYVVZUVZLHQ-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: Ethyl 4-methyl-1h-pyrrole-3-carboxylate
IUPAC: ethyl 4-methyl-1H-pyrrole-3-carboxylate
English name: Ethyl 4-methylpyrrole-3-carboxylate
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

ethyl 4-methyl-1h-pyrrole-3-carboxylate2199-49-7DTXSID70284158RefChem:1084945DTXCID90235309ETHYL 4-METHYLPYRROLE-3-CARBOXYLATEMFCD000304174-methyl-1H-pyrrole-3-carboxylic acid ethyl esterETHYL4-METHYLPYRROLE-3-CARBOXYLATENSC35994SCHEMBL9696771H-Pyrrole-3-carboxylic acid, 4-methyl-, ethyl ester

Show more names

3-CARBETHOXY-4-METHYLPYRROLE1,4-Benzenediamine,2,8-dibromo-Ethanone,1-(2-pyridinyl)-2-(9-quinolinyl)-4-Methyl-3-pyrrolecarboxylic acid ethyl ester

3-ethoxycarbonyl-4-methyl-pyrroleMMDOYVVZUVZLHQ-UHFFFAOYSA-NEthyl 4-methylpyrrol-3-carboxylate3-(ethoxycarbonyl)-4-methylpyrroleethyl 4-methyl-3-pyrrolecarboxylateEthyl 4-methylpyrrole 3-carboxylateNSC-35994AKOS015898212

Database identifiers

CAS: 2199-49-7
PubChem CID: 235044
DTXSID: DTXSID70284158
EC Number: 681-900-6
Nikkaji: J643.229H

Properties

Computed structural properties

XLogP: 2.1
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

LogP2.05

Physicochemical properties

Melting point: 72 · 72-75°C
Boiling point: 289.7 · 289.7±20.0℃ (760 Torr)
Density: 1.106 · 1.106±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 129 · 129.0±21.8℃
storage temp.: Sealed in dry,Room Temperature
solubility: Slightly Soluble (2.3 g/L) at 25°C
pka: 15.72 · 15.72±0.50(Predicted)
Appearance: Yellow to brown Solid
InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,9H,3H2,1-2H3
InChIKey: MMDOYVVZUVZLHQ-UHFFFAOYSA-N
SMILES: N1C=C(C)C(C(OCC)=O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.