Diethyl squarate

HCID 123228CAS 5231-87-8

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Grundinformationen

Standard-SMILES: CCOc1c(OCC)c(=O)c1=O
InChIKey: DFSFLZCLKYZYRD-UHFFFAOYSA-N
Summenformel: C8H10O4
Durchschnittliche Molmasse: 170,16 g/mol
Monoisotopische Masse: 170,0579088

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: Diethyl squarate
IUPAC: 3,4-diethoxycyclobut-3-ene-1,2-dione
Englischer Name: Diethyl squarate
Summenformel: C8H10O4
Molmasse: 170.16

Namen und Synonyme

5231-87-8Diethyl squarateSquaric acid diethyl esterDiethoxycyclobutenedioneDTXSID30200334RefChem:920159DTXCID301228253,4-Diethoxy-3-cyclobutene-1,2-dione3,4-diethoxycyclobut-3-ene-1,2-dione3-Cyclobutene-1,2-dione, 3,4-diethoxy-diethoxycyclobut-3-ene-1,2-dione1,2-diethoxycyclobutenedione

Weitere Namen anzeigen

3,4-DiethoxycycLDIETHYL SUQUARATEDiethylSquarate98%Diethyl quadratateTIMTEC-BB SBB008498obut-3-ene-1,2-dione

MFCD000013333,4-Diethoxy-cyclobut-3-ene-1,2-dioneSCHEMBL94221DFSFLZCLKYZYRD-UHFFFAOYSA-1,2-diethoxycyclobutene-3,4-dioneSBB00849834-Diethoxy-3-cyclobutene-12-dione3,4-diethoxy-3-cyclobuten-1,2-dion

Datenbank-Bezeichner

CAS: 5231-87-8
PubChem CID: 123228
DTXSID: DTXSID30200334
EC Number: 629-595-0
Nikkaji: J80.980B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Schmelzpunkt: 13 · 13-18 °C
Siedepunkt: 95 °C0.1 · 95 °C0.1 mm Hg(lit.)
Dichte: 1.15 g/mL · 1.15 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.509(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear yellow to light brownish
Wasserlöslichkeit: insoluble
BRN: 640626 · 640626
InChI: 1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3
InChIKey: DFSFLZCLKYZYRD-UHFFFAOYSA-N
SMILES: CCOC1=C(OCC)C(=O)C1=O
CAS Datenbank: 5231 · 5231-87-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Diethoxy-3-cyclobutene-1,2-dione(5231-87-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (18.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (18.6%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29145090
RTECS-Nr.: GU1772466
risk_code: 36/37/38-42/43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 7-26-37/39-24-23
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenDiethyl squarate is an intermediate for pharma products, for photochemicals used in the dry-view process, in synthesis of photosensitive squaraine dyes (eg. laser dyes used in CD-Rom) and as intermediate for functional polymers.