1-Ethylpyrrole

HCID 185226CAS 617-92-5

Substructure search Find similar structures

Basic information

Standard SMILES: CCn1cccc1
InChIKey: VPUAYOJTHRDUTK-UHFFFAOYSA-N
Molecular formula: C6H9N
Average molar mass: 95.14 g/mol
Monoisotopic mass: 95.07349929

Overview

1H-pyrrole, 1-ethyl- has been reported in Coffea arabica with data available.

Names & identifiers

Preferred name: 1-Ethylpyrrole
IUPAC: 1-ethylpyrrole
English name: N-ETHYLPYRROLE
Molecular formula: C6H9N
Molecular weight: 95.14

Names & synonyms

N-Ethylpyrrole1-Ethylpyrrole617-92-51-Ethyl-1H-pyrrole1H-Pyrrole, 1-ethyl-JCK8RWU2W2NSC-6756DTXSID80870703RefChem:432661DTXCID60818401670-470-5Pyrrole, 1-ethyl-

Show more names

ethylpyrrole1-Ethylpyrrole>N-ETHYLPYRROLE 99%1-Ethylpyrrole, ≥ 97.0%

N-Ethylpyrrole,MFCD000606331H-Pyrrole, ethyl-NSC67561-Ethyl-1H-pyrrole #UNII-JCK8RWU2W2NSC 6756AKOS008965311

Database identifiers

CAS: 617-92-5、92933-61-4
PubChem CID: 185226
DTXSID: DTXSID80870703
UNII: JCK8RWU2W2
EC Number: 670-470-5
Nikkaji: J102.046C

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 46.1

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 6.5 °C · 6.5°C (estimate)
Boiling point: 129 °C · 129 °C
Density: 0 · 0,89 g/cm3
refractive index: 1.478 · 1.4780-1.4820
storage temp.: 4 °C · 4°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
pka: -2.8 · -2.80±0.70(Predicted)
color: Dark Orange to Dark Brown
LogP: 1.86 · 1.860 (est)
CAS DataBase Reference: 617 · 617-92-5(CAS DataBase Reference)
FDA UNII: 8 RWU2W2 · JCK8RWU2W2
EPA Substance Registry System: 1 H-Pyrrole, · 1H-Pyrrole, 1-ethyl- (617-92-5)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Hazard Codes: Xi
Risk Statements: 11 · 11
Safety Statements: 9 · 9-16-26-36
RIDADR: 1993 · 1993
HS Code: 2933.99 · 2933.99.8290
HazardClass: IRRITANT
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

ridadr: 1993
hs_code: 2933.99.8290
risk_code: 11
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi
safety_code: 9-16-26-36
hazard_class: IRRITANT
packing_group: III
Hazard statements: H226
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501