4-Ethynylaniline

HCID 3760025CAS 14235-81-5

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Grundinformationen

Standard-SMILES: C#Cc1ccc(N)cc1
InChIKey: JXYITCJMBRETQX-UHFFFAOYSA-N
Summenformel: C8H7N
Durchschnittliche Molmasse: 117,15 g/mol
Monoisotopische Masse: 117,05784922

Überblick

4-ethynylaniline is a substituted aniline.

Namen und Bezeichner

Bevorzugter Name: 4-Ethynylaniline
IUPAC: 4-ethynylaniline
Englischer Name: 4-ETHYNYLANILINE
Summenformel: C8H7N
Molmasse: 117.15

Namen und Synonyme

4-Ethynylaniline14235-81-5Benzenamine, 4-ethynyl-p-aminophenylacetyleneDTXSID90396040RefChem:98931DTXCID00346899628-948-6JXYITCJMBRETQX-UHFFFAOYSA-N4-Aminophenylacetylenep-ethynylanilineMFCD00168824

Weitere Namen anzeigen

P-APACp-Ethnylaniline4-Ethyylanilinen4-Ethynylaniline>4-ETHYNYLANILINE 97%4-ETHYNYLPHENYLAMINE4-Ethynylaniline ,98%

1-Amino-4-ethynylbenzene4-Ethynyl-benzenamineErlotinib Impurity 584-ethynyl aniline4-ethynylaniline-4-ethenylbenzenamine4-Ethynyl-phenylaminep-aminophenyl-acetylene

Datenbank-Bezeichner

CAS: 14235-81-5
PubChem CID: 3760025
DTXSID: DTXSID90396040
ChEBI: CHEBI:167803
EC Number: 628-948-6
Nikkaji: J607.821D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 123

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-102 °C (dec.) (lit.)
Siedepunkt: 99 · 99-101 °C(Press: 13 Torr)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.11 · 3.11±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to brown
BRN: 2205181 · 2205181
InChI: InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
InChIKey: JXYITCJMBRETQX-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C#C)C=C1
CAS Datenbank: 14235 · 14235-81-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 8-10-23
wgk: 3
hs_code: 29214990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Ethynylaniline may be used in the synthesis of N-methyliminodiethyl 4-(4-ethynylphenyliminomethyl)benzeneboronate. It can also be used to prepare an acetylene ligand, HC2-NDI (NDI= 1,4,5,8-naphthalenediimide).