(2-Nitroethyl)benzol

Benzene, (2-nitroethyl)- · 1-Nitro-2-phenylethane · Nsc23854 · PHENYLNITROETHANE · nitrophenyl ethane · 3-Nitroethylbenzene · 2-Phenyl-1-nitro-ethane · 1-(2-Nitroethyl)benzene

https://huagongshe.com/de/chemical/80208

Molekülstruktur von (2-Nitroethyl)benzol

Identifikatoren & physikalische Daten

CAS No.	6125-24-2
Summenformel	C8H9NO2
Durchschnittliche Molmasse	151,16 g/mol
Monoisotopische Masse	151,06332853 g/mol
SMILES	O=[N+]([O-])CCc1ccccc1
InChIKey	XAWCLWKTUKMCMO-UHFFFAOYSA-N
PubChem CID	80208
ChEMBL	CHEMBL4572176
EC No.	228-094-0
DTXSID	DTXSID30210155
Lokaler Name	(2-Nitroethyl)benzol

Chemische & physikalische Eigenschaften

XLogP	2,1
Polarare Oberfläche (TPSA)	45,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	2
Schwere Atome	11
Formalladung	0
Komplexität	125
Schmelzpunkt	56-58℃
Siedepunkt	250℃
Dichte	1.122 g/cm3 (25℃)
Brechungsindex	1.5270 (589.3 nm 20℃)
Lagerbedingungen	2-8°C
Löslichkeit	Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand	Oil
pKa (Säurekonstante)	8.13±0.10(Predicted)
Farbe	Colourless
Geruch	flower spice
InChI	InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey	XAWCLWKTUKMCMO-UHFFFAOYSA-N
SMILES	C1(CC[N+]([O-])=O)=CC=CC=C1

Sicherheit & Vorschriften

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Alarmwort	Warnung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Anwendungen & Verwendung

Verwenden

1-(Phenyl) 2-nitroethane has been mentioned in connection with perfume raw materials, and since it could be made readily available, it has been considered for perfumery purposes.