[(Diphenylmethylene)amino]acetonitrile

HCID 612957CAS 70591-20-7

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Grundinformationen

Standard-SMILES: N#CCN=C(c1ccccc1)c1ccccc1
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
Summenformel: C15H12N2
Durchschnittliche Molmasse: 220,27 g/mol
Monoisotopische Masse: 220,10004838

Namen und Bezeichner

Bevorzugter Name: [(Diphenylmethylene)amino]acetonitrile
IUPAC: 2-(benzhydrylideneamino)acetonitrile
Englischer Name: N-(Diphenylmethylene)aminoacetonitrile
Summenformel: C15H12N2
Molmasse: 220.27

Namen und Synonyme

70591-20-7[(Diphenylmethylene)amino]acetonitrile((Diphenylmethylene)amino)acetonitrileRefChem:390386628-942-3N-(Diphenylmethylene)aminoacetonitrile2-((Diphenylmethylene)amino)acetonitrile2-(benzhydrylideneamino)acetonitrileMFCD000099702-[(diphenylmethylidene)amino]acetonitrile2-[(Diphenylmethylene)amino]acetonitrileSCHEMBL783512

Weitere Namen anzeigen

ene)aminoacetonitriLLABOTEST-BB LT00159830N-(Diphenylmethylene)acetonitrileDiphenylmethyleniminoacetonitrile(Benzhydrylideneamino)acetonitrile[(Benzhydrylidene)amino]acetonitrile(Diphenylmethyleneamino)acetonitrileN-(Diphenylmethylene)cyanomethylamine

DTXSID20346513AKOS005146359DS-1105N-(Diphenylmethylene) aminoacetonitrile[(diphenylmethylidene)amino]acetonitrileN-2-(Diphenylmethylene)iminoacetonitrileSMR0012243824,4-diphenyl-3-azabut-3-enenitrile

Datenbank-Bezeichner

CAS: 70591-20-7
PubChem CID: 612957
DTXSID: DTXSID20346513
ChEMBL: CHEMBL1515450
EC Number: 628-942-3
Nikkaji: J236.425E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 36,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 278

Physikochemische Eigenschaften

Schmelzpunkt: 83 · 83-86 °C
Siedepunkt: 351.21 °C · 351.21°C (rough estimate)
Dichte: 1.1405 · 1.1405 (rough estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: 95 % · 95% ethanol: soluble50mg/mL, clear, colorless to faintly yellow
pka: 1.03 · 1.03±0.50(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: White to yellow or slightly gray
InChI: InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey: VRLJFRODHVSTIK-UHFFFAOYSA-N
SMILES: C(#N)C/N=C(\C1=CC=CC=C1)/C1=CC=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Cease Manufacture Update: 17-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18454

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26

Chemie und Industrie

Anwendungen

VerwendenN-(Diphenylmethylene)aminoacetonitrile is a reagent forα-amino acids using transition metal catalysis. It can also be used to synthesize Cathepsin B inhibitors.

Darstellung

synthetischeN-(Diphenylmethylene)aminoacetonitrile can be prepared by transimination of benzophenone imine with aminoacetonitrile hydrochloride. The crude product can often be used as it is or it can be recrystallized (Et2O/hexane or CCl4).