Formamide, N-(2-phenylethyl)-

NSC 18966 · N-Phenethylformamide · N-Formylphenethylamine · 2-Phenylethylformamide · N-benzenethylcarboxamide · (2-Phenylethyl)formamide · N-formyl-1-phenethylamine · N-(β-Phenylethyl)formamide

https://huagongshe.com/de/chemical/140995

Molekülstruktur von Formamide, N-(2-phenylethyl)-

Identifikatoren & physikalische Daten

CAS No.	23069-99-0
Summenformel	C9H11NO
Durchschnittliche Molmasse	149,19 g/mol
Monoisotopische Masse	149,08406397 g/mol
SMILES	O=CNCCc1ccccc1
InChIKey	NOOOMJZHMKSKBF-UHFFFAOYSA-N
PubChem CID	140995
EC No.	663-749-8
DTXSID	DTXSID70177637

Chemische & physikalische Eigenschaften

XLogP	1,5
Polarare Oberfläche (TPSA)	29,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	3
Schwere Atome	11
Formalladung	0
Komplexität	108
Kovats Retention Index	1487.2
Siedepunkt	180-181 °C(Press: 14 Torr)
Dichte	1.049 g/mL at 25 °C
Brechungsindex	n20/D1.546
Flammpunkt	>110℃
Lagerbedingungen	-20°C
pKa (Säurekonstante)	16.04±0.23(Predicted)
Aggregatzustand	liquid
InChI	1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
InChIKey	NOOOMJZHMKSKBF-UHFFFAOYSA-N
SMILES	O=CNCCc1ccccc1

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Skin Sens. 1 (100%)Eye Dam. 1 (100%)STOT SE 3 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	2810
R-Sätze (R)	22-37/38-41-43
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26-36/37/39
Gefahrenklasse	6.1(b)Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Verpackungsgruppe	III
Lagerklasse	10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

Reactant for:Preparation of allenamides by alkylation with propargyl bromide and isomerizationUgi 3CC reaction