3-Ethylanilin

3-Ethylaniline

HCID 11475CAS 587-02-0

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Grundinformationen

Standard-SMILES: CCc1cccc(N)c1
InChIKey: AMKPQMFZCBTTAT-UHFFFAOYSA-N
Summenformel: C8H11N
Durchschnittliche Molmasse: 121,18 g/mol
Monoisotopische Masse: 121,08914935

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-Ethylaniline
IUPAC: 3-ethylaniline
Lokaler Name: 3-Ethylanilin
Englischer Name: 3-Ethylaniline
Summenformel: C8H11N
Molmasse: 121.18

Namen und Synonyme

3-Ethylaniline587-02-0m-EthylanilineBenzenamine, 3-ethyl-W5U3OQY77ODTXSID1051434RefChem:501429DTXCID0030035209-594-83-Ethylbenzenamine3-EthylphenylamineANILINE, m-ETHYL-

Weitere Namen anzeigen

m-ethyl-anilin3-Alkylaniline3-Ethylaniline>3-ethylphenylamine3-ethyl-benzenamin

Aniline, 3-ethyl-MFCD00007818Erlotinib Impurity 57EINECS 209-594-8UNII-W5U3OQY77OBRN 0636282methylanilin3-ethyl aniline

Datenbank-Bezeichner

CAS: 587-02-0
PubChem CID: 11475
DTXSID: DTXSID1051434
UNII: W5U3OQY77O
EC Number: 209-594-8
Nikkaji: J45.960G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 80,6

Physikochemische Eigenschaften

Schmelzpunkt: -8 °C · -8 °C (lit.)
Siedepunkt: 212 °C · 212 °C (lit.)
Dichte: 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.555(lit.)
Flammpunkt: 185 °F · 185 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Powder
pka: 1 · pK1:4.70(+1) (25°C)
Farbe: White to light beige or light gray
BRN: 636282 · 636282
Dielectric constant: 6 · 6.0(20℃)
InChI: InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
InChIKey: AMKPQMFZCBTTAT-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(CC)=C1
CAS Datenbank: 587 · 587-02-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 95% (38 of 40) of all reports.

Not Classified

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information3-ETHYLANILINE: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29214990
RTECS-Nr.: BX9770000
risk_code: 23/24/25-33
hazard_code: T,Xi
safety_code: 36/37/39-45
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Ethylaniline acts as a reagent in the design, synthesis and biological evaluation of thienopyrimidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors. Synthesis and biological evaluation of novel 2-aminonicotinamide derivatives as antifungal agents.