N,N'-Dibenzylethylendiamin

Benzathine

HCID 8793CAS 140-28-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: c1ccc(CNCCNCc2ccccc2)cc1
InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N
Summenformel: C16H20N2
Durchschnittliche Molmasse: 240,34 g/mol
Monoisotopische Masse: 240,16264864

Überblick

Benzathine is a diamine. It is a conjugate base of a benzathine(1+).

Namen und Bezeichner

Bevorzugter Name: Benzathine
IUPAC: N,N'-dibenzylethane-1,2-diamine
Lokaler Name: N,N'-Dibenzylethylendiamin
Englischer Name: N,N'-Bis(phenylmethyl)-1,2-ethanediamine
Summenformel: C16H20N2
Molmasse: 240.34

Namen und Synonyme

N,N'-Dibenzylethylenediamine140-28-3BenzathineDBEDBenzatinN,N'-dibenzylethane-1,2-diamine1,2-Bis(benzylamino)ethaneN,N'-Dibenzyl-1,2-ethylenediamineC659VZ7P7TNSC-5632NSC-62936DTXSID4048359

Weitere Namen anzeigen

Nsc5632usafdo-53N,N'-DibenzyL

CHEBI:51344RefChem:117182DTXCID9028334205-408-4N1,N2-Dibenzylethane-1,2-diamineN,N'-Dibenzyl-ethane-1,2-diamine1,2-Ethanediamine, N,N'-bis(phenylmethyl)-USAF DO-53

Datenbank-Bezeichner

CAS: 140-28-3
PubChem CID: 8793
DTXSID: DTXSID4048359
ChEMBL: CHEMBL193646
ChEBI: CHEBI:51344
UNII: C659VZ7P7T
EC Number: 205-408-4
Nikkaji: J5.652I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 24,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 7
Schwere Atome: 18
Formalladung: 0
Komplexität: 171

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionLiquid; mp = 26 deg C; [Merck Index] Colorless liquid; mp = 23-25 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 23 · 23-25°C
Siedepunkt: 195 °C4 · 195 °C4 mm Hg(lit.)
Dichte: 1.02 g/mL · 1.02 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.565(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 9.15 · 9.15±0.19(Predicted)
Wichte: 1.025 · 1.025
Farbe: White to Off-White
Wasserlöslichkeit: Slightly soluble in water.
Merck: 14 · 14,1064
BRN: 786668 · 786668
InChI: 1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N
SMILES: C(CNCc1ccccc1)NCc2ccccc2
CAS Datenbank: 140 · 140-28-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-(140-28-3)
EPA chemische Informationen: 1 · 1,2-Ethanediamine, N,N'-bis(phenylmethyl)- (140-28-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (68.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 151 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryCauses convulsions in oral lethal-dose studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 3 (68.9%)