N-Benzylethylendiamin

N-Benzylethylenediamine

HCID 77801CAS 4152-09-4

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Grundinformationen

Standard-SMILES: NCCNCc1ccccc1
InChIKey: ACYBVNYNIZTUIL-UHFFFAOYSA-N
Summenformel: C9H14N2
Durchschnittliche Molmasse: 150,22 g/mol
Monoisotopische Masse: 150,11569845

Überblick

a metabolite of N-benzylpiperazine; has nootropic and anxiogenic activities; structure in first source

Namen und Bezeichner

Bevorzugter Name: N-Benzylethylenediamine
IUPAC: N'-benzylethane-1,2-diamine
Lokaler Name: N-Benzylethylendiamin
Englischer Name: N-Benzylethylenediamine
Summenformel: C9H14N2
Molmasse: 150.22

Namen und Synonyme

N-Benzylethylenediamine4152-09-41,2-Ethanediamine, N-(phenylmethyl)-6SY1AQX8QSNSC-18480DTXSID9063322BEDA compoundRefChem:829235DTXCID4039940223-984-5N1-Benzylethane-1,2-diamine(2-aminoethyl)(benzyl)amine

Weitere Namen anzeigen

N-BenzylethylenediamMonobenzylethylendiamine2-aminoethyl-(benzyl)amineN-Benzylethylenediamine,99%N-BENZYL-ETHANE-1,2-DIAMINE

Ethylenediamine, N-benzyl-N-BenzylethanediamineN'-benzylethane-1,2-diamineN-(2-aminoethyl)-N-benzylamineN-benzylethane-1,2-diamineMFCD000418962-BenzylaminoethylamineN-Benzyl-1,2-ethanediamine

Datenbank-Bezeichner

CAS: 4152-09-4
PubChem CID: 77801
DTXSID: DTXSID9063322
UNII: 6SY1AQX8QS
EC Number: 223-984-5
Nikkaji: J37.740F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 38,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 87,6

Physikochemische Eigenschaften

Siedepunkt: 162 °C/20 · 162 °C/20 mmHg (lit.)
Dichte: 1 g/mL · 1 g/mL at 25 °C (lit.)
Brechungsindex: 1.54 · 1.5400
Flammpunkt: 95 °C · 95°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
pka: 9.27 · 9.27±0.10(Predicted)
Farbe: Colorless to Light yellow
Wasserlöslichkeit: negligible
BRN: 907505 · 907505
InChI: InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
InChIKey: ACYBVNYNIZTUIL-UHFFFAOYSA-N
SMILES: C(NCC1=CC=CC=C1)CN
CAS Datenbank: 4152 · 4152-09-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,2-Ethanediamine, n-(phenylmethyl)-(4152-09-4)
EPA chemische Informationen: 1 · 1,2-Ethanediamine, N-(phenylmethyl)- (4152-09-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (60.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 176 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29958

N-benzylethylenediamine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (60.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2735
hs_code: 29335990
risk_code: 34
hazard_code: C
safety_code: 23-26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,2-Ethanediamine, N1-(phenylmethyl)-: ACTIVE

Anwendungen

VerwendenN-Benzylethylenediamine may be used for the synthesis of N-benzyl-N,N′,N′-tris(tert-butyloxycarbonylmethyl)ethylenediamine and 3-benzyl-2-(phenyl-2-sulfonate)-2-imidazoline tetraheptylammonium salt.