1-(Diphenylmethyl)azetidin-3-yl methanesulfonate

HCID 2758716CAS 33301-41-6

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Grundinformationen

Standard-SMILES: CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: MSVZMUILYMLJCF-UHFFFAOYSA-N
Summenformel: C17H19NO3S
Durchschnittliche Molmasse: 317,4 g/mol
Monoisotopische Masse: 317,10856447

Namen und Bezeichner

Bevorzugter Name: 1-(Diphenylmethyl)azetidin-3-yl methanesulfonate
IUPAC: (1-benzhydrylazetidin-3-yl) methanesulfonate
Englischer Name: 1-(Diphenylmethyl)-3-azetidinyl methanesulfonate
Summenformel: C17H19NO3S
Molmasse: 317.4

Namen und Synonyme

1-(diphenylmethyl)azetidin-3-yl methanesulfonateRefChem:427744608-857-833301-41-61-benzhydrylazetidin-3-yl methanesulfonate1-benzhydryl-3-methanesulfonatoazetidine1-benzhydryl-3-methanesulfonyloxy azetidine(1-benzhydrylazetidin-3-yl) methanesulfonate1-(Diphenylmethyl)-3-azetidinyl methanesulfonateMFCD001592161-Benzhydryl-3-azetidinyl Methanesulfonate1-(diphenylmethyl)-3-(methanesulfonyloxy)azetidine

Weitere Namen anzeigen

1-Diphenylmethyl-3-azetidinyl MethanethiosulfonateBUTTPARK 37\04-141-(Diphenylmethyl)-3-(mesyloxy)azetidine1-Benzhydryl-3-methanesulphonyloxyazetidine1-BENZHYDRYL-3-METHANESULFONATOAZETIDINE 98%1-Benzhydryl-3-azetidinylMethanesulfonate>

C17H19NO3S1-Diphenylmethyl-3-azetidinyl methanesulfonate1-benzhydryl-3-mesyloxyazetidinemethanesulfonic acid 1-benzhydryl-azetidin-3-yl esterSB506811-benzhydryl-3-methanesulfonyloxyazetidine1-Benzhydryl-3-(methanesulfonyloxy)azetidine1-benzhydryl-3-(methanesulphonyloxy)-azetidine

Datenbank-Bezeichner

CAS: 33301-41-6
PubChem CID: 2758716
DTXSID: DTXSID20374452
ChEMBL: CHEMBL3676399
EC Number: 608-857-8、922-632-4
Nikkaji: J2.350.111B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 22
Formalladung: 0
Komplexität: 423

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-112°C
Siedepunkt: 459.9 · 459.9±34.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Dichloromethane, Ether, Ethyl Acetate, Methanol
Aggregatzustand: Solid
pka: 5.67 · 5.67±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKey: MSVZMUILYMLJCF-UHFFFAOYSA-N
SMILES: N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(OS(C)(=O)=O)C1
CAS Datenbank: 33301 · 33301-41-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.