N-Allylanilin

ALLYLANILINE · N-Allyaniline · N-Allylaniline · Allylphenylamine · Phenylallylamine · Aniline, N-Allyl · N-Allylaniline,95% · N-Phenylallylamine

Identifikatoren & physikalische Daten

CAS No.	589-09-3
Summenformel	C9H11N
Durchschnittliche Molmasse	133,19 g/mol
Monoisotopische Masse	133,08914935 g/mol
SMILES	C=CCNc1ccccc1
InChIKey	LQFLWKPCQITJIH-UHFFFAOYSA-N
PubChem CID	68525
ChEMBL	CHEMBL1234871
EC No.	209-633-9
DTXSID	DTXSID5022065
Lokaler Name	N-Allylanilin

XLogP	2,5
Polarare Oberfläche (TPSA)	12
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	3
Schwere Atome	10
Formalladung	0
Komplexität	92,9
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties	Optical coefficient
Siedepunkt	218-220 °C(lit.)
Dichte	0.982 g/mL at 25 °C(lit.)
Brechungsindex	n20/D 1.563(lit.)
Flammpunkt	193 °F
Lagerbedingungen	2-8°C, protect from light
pKa (Säurekonstante)	4.17(at 25℃)
Aggregatzustand	Liquid
Farbe	Colorless to brown
Löslichkeit	Insoluble in water.
InChI	1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKey	LQFLWKPCQITJIH-UHFFFAOYSA-N
SMILES	C=CCNc1ccccc1
CAS Datenbank	589-09-3(CAS DataBase Reference)

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN2810
Zollcode	29214200
R-Sätze (R)	20/21/22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26-36/37/39-45
Gefahrenklasse	6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Lagerklasse	10 - Combustible liquids

It is used as a pharmaceutical intermediate.