3-Oxocyclobutane-1-carboxylic acid (HCID 4913358)

Namen und Bezeichner

Bevorzugter Name: 3-Oxocyclobutane-1-carboxylic acid
IUPAC: 3-oxocyclobutane-1-carboxylic acid
Englischer Name: 3-Oxocyclobutanecarboxylic acid
Summenformel: C5H6O3
Molmasse: 114.1

Namen und Synonyme

3-oxocyclobutane-1-carboxylic AcidRefChem:504706639-432-53-oxocyclobutanecarboxylic acid23761-23-13-oxo-Cyclobutanecarboxylic acid3-Oxo-CyclobutanecarboxylicacidMFCD00100900C5H6O3(3-OXOCYCLOBUTYL)CARBOXYLIC ACIDCyclobutanecarboxylic acid, 3-oxo-F2124-0041

Weitere Namen anzeigen

3-oxocyclobutane-1,1-dicarboxylic acid3-OxocycLIFLAB-BB F2124-00411-Carboxy-3-oxocyclobutane3-Oxocyclobutanecarboxylic3-Oxocyclobutanecarboxyli...Oxocyclobutanecarboxylic acid

3-oxocyclobutane-1-carboxylic acid;3-oxocyclobutane-1-carboxylic acid3-Oxo-1-cyclobutanecarboxylic acid3-Oxocyclobutanecarboxylicacidcyclobutanone-3-carboxylic acid3-Oxocylobutanecarboxylic acidSCHEMBL3014953-oxocyclobutane carboxylic acidDTXSID20406767

Datenbank-Bezeichner

CAS: 23761-23-1
PubChem CID: 4913358
DTXSID: DTXSID20406767
EC Number: 639-432-5
Nikkaji: J2.873.806D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 131

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-70℃
Siedepunkt: 296 °C · 296°C
Dichte: 1.431 · 1.431
Flammpunkt: 147 °C · 147°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Solid
pka: 4.35 · 4.35±0.20(Predicted)
Farbe: Off-white
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey: IENOFRJPUPTEMI-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC(=O)C1
CAS Datenbank: 23761 · 23761-23-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27734

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Sicherheitsdaten

wgk: WGK 3
tsca: No
hs_code: 29189900
risk_code: 22
hazard_code: Xn
safety_code: 26-37-60
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Oxocyclobutanecarboxylic acid is an organic common intermediate compound used in pharmaceuticals, organic synthesis and organic light-emitting diode (OLED) intermediates. Abrocitinib, prepared from 3-Oxocyclobutanecarboxylic acid, is approved for the treatment of adult patients with atopic dermatitis (AD), as well as patients with refractory moderate to severe AD who have had limited or minimal response to other systemic medications.

Verwenden3-Oxocyclobutanecarboxylic Acid (cas# 23761-23-1) is a compound useful in organic synthesis.

Darstellung · 1 Eintrag

synthetischeThe target product 3-oxocyclobutanecarboxylic acid is obtained by adopting acetone, bromine, and malononitrile as raw materials, adopting ethanol, DMF (dimethyl formamide), and water as solvents, adopting sodium iodide as an activating agent and tetrabutylammonium bromide (TBAB) as a phase transfer catalyst through three-step reaction.