Methyl N-(diphenylmethylidene)glycinate

HCID 563248CAS 81167-39-7

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Grundinformationen

Standard-SMILES: COC(=O)CN=C(c1ccccc1)c1ccccc1
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
Summenformel: C16H15NO2
Durchschnittliche Molmasse: 253,29 g/mol
Monoisotopische Masse: 253,11027872

Namen und Bezeichner

Bevorzugter Name: Methyl N-(diphenylmethylidene)glycinate
IUPAC: methyl 2-(benzhydrylideneamino)acetate
Englischer Name: N-(Diphenylmethylene)glycine methyl ester
Summenformel: C16H15NO2
Molmasse: 253.3

Namen und Synonyme

DTXSID30340284Methyl N-(diphenylmethylidene)glycinateRefChem:1089607DTXCID5029136581167-39-7N-(Diphenylmethylene)glycine methyl esterMethyl 2-((diphenylmethylene)amino)acetatemethyl n-(diphenylmethylene)glycinateDiphenylmethylene-Glycine Methyl estermethyl 2-(benzhydrylideneamino)acetateMFCD06661218methyl 2-[(diphenylmethylidene)amino]acetate

Weitere Namen anzeigen

DPM-Gly-OMeLIXC-011 CellMethyl diphenylmethyleneglycinateMethyl 3-aza-4,4-diphenylbut-3-enoatMethyl 3-aza-4,4-diphenylbut-3-enoateBenzophenoneimine glycine Methyl Estermethyl2-(diphenylmethyleneamino)acetate

Methyl [(diphenylmethylene)amino]acetate(Benzhydrylideneamino)acetic acid methyl esterFD1094GS-4225n-diphenylmethylideneglycine methyl esterMethyl2-((diphenylmethylene)amino)acetatePD197006(Benzhydrylideneamino) acetic acid methyl ester

Datenbank-Bezeichner

CAS: 81167-39-7
PubChem CID: 563248
DTXSID: DTXSID30340284
EC Number: 695-130-3
Nikkaji: J418.607I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 19
Formalladung: 0
Komplexität: 293

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-44C
Siedepunkt: 342.8 · 342.8±34.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 2.22 · 2.22±0.50(Predicted)
Aggregatzustand: Solid
Farbe: White to pale yellow
InChI: InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C/N=C(/C1=CC=CC=C1)\C1=CC=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 3 reports by companies from 3 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.