Benzyl 3-oxocyclobutane-1-carboxylate

HCID 15830669

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Grundinformationen

CAS: 198995-91-4
Standard-SMILES: O=C1CC(C(=O)OCc2ccccc2)C1
InChIKey: OPGPYIKNRCXNQY-UHFFFAOYSA-N
Summenformel: C12H12O3
Durchschnittliche Molmasse: 204,22 g/mol
Monoisotopische Masse: 204,07864424

Namen und Bezeichner

Bevorzugter Name: Benzyl 3-oxocyclobutane-1-carboxylate
IUPAC: benzyl 3-oxocyclobutane-1-carboxylate
Englischer Name: BENZYL 3-OXOCYCLOBUTANECARBOXYLATE
Summenformel: C12H12O3
Molmasse: 204.22

Namen und Synonyme

198995-91-4benzyl 3-oxocyclobutane-1-carboxylateDTXSID60578694RefChem:328479DTXCID80529461965-022-3Benzyl 3-OxocyclobutanecarboxylateCyclobutanecarboxylic acid, 3-oxo-, phenylmethyl esterMFCD118488943-OXO-CYCLOBUTANECARBOXYLIC ACID BENZYL ESTER3-Oxocyclobutanecarboxylic acid benzyl ester; Benzyl 3-oxocyclobutanecarboxylate3-Oxocyclobutane-1-carboxylic acid benzyl ester

Weitere Namen anzeigen

3-Oxo-cyclobutanecarboxylic acid benzyl ester - SB7518

3-Oxo-cyclobutanecarboxyl...SCHEMBL7957563-oxo-1-cyclobutanecarboxylic acid (phenylmethyl) esterBenzyl3-OxocyclobutanecarboxylateOPGPYIKNRCXNQY-UHFFFAOYSA-NCS-M3453AKOS015899351PB10945

Datenbank-Bezeichner

CAS: 198995-91-4
PubChem CID: 15830669
DTXSID: DTXSID60578694
EC Number: 965-022-3
Nikkaji: J895.992G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 246

Physikochemische Eigenschaften

Siedepunkt: 324.9 · 324.9±35.0 °C(Predicted)
Dichte: 1.231 · 1.231
storage temp.: Sealed in dry,Room Temperature
InChI: InChI=1S/C12H12O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey: OPGPYIKNRCXNQY-UHFFFAOYSA-N
SMILES: C1(C(OCC2=CC=CC=C2)=O)CC(=O)C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.