4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

HCID 713937CAS 56671-28-4

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Grundinformationen

Standard-SMILES: O=C(O)c1coc2c1C(=O)CCC2
InChIKey: FABBWECRHZNMDQ-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Überblick

4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid is a member of benzofurans.

Namen und Bezeichner

Bevorzugter Name: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
IUPAC: 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
Englischer Name: 4-OXO-4,5,6,7-TETRAHYDROBENZO[B]FURAN-3-CARBOXYLIC ACID
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acidDTXSID80351926RefChem:1071354DTXCID2030299256671-28-44-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acidMFCD000521704-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acidMaybridge1_0077454-oxo-5,6,7-trihydrobenzo[1,2-b]furan-3-carboxylic acidOprea1_302148

Weitere Namen anzeigen

AKOS BBS-00000134BUTTPARK 29\08-32IFLAB-BB F1901-00744 5 6 7-TETRAHYDRO-4-OXOBENZOFURAN-3- &4,5,6,7-Tetrahydro-4-oxobenzofuran-3-caroxylic acid4,5,6,7-tetrahydro-4-oxo-3-benzofurancarboxylicacid4-OXO-4,5,6,7-TETRAHYDROCOUMARONE-3-CARBOXYLIC ACID4,5,6,7-Tetrahydro-4-oxobenzofuran-3-carboxylic acid

SCHEMBL7606524-oxo-6,7-dihydro-5H-benzofuran-3-carboxylic acid4-Oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylicacidorb3029233HMS563I01PDK0422CHEBI:183334FABBWECRHZNMDQ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 56671-28-4
PubChem CID: 713937
DTXSID: DTXSID80351926
ChEBI: CHEBI:183334
EC Number: 637-192-6
Nikkaji: J28.173E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 67,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Schmelzpunkt: 140 °C · 140 °C
Siedepunkt: 383.5 · 383.5±42.0 °C(Predicted)
Dichte: 1.406 · 1.406±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.74 · 3.74±0.20(Predicted)
CAS Datenbank: 56671 · 56671-28-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.