Grundinformationen
- Standard-SMILES
c1ccc2c(c1)CCO2- InChIKey
HBEDSQVIWPRPAY-UHFFFAOYSA-N- Summenformel
- C8H8O
- Durchschnittliche Molmasse
- 120,15 g/mol
- Monoisotopische Masse
- 120,05751487
Namen und Bezeichner
- Bevorzugter Name
- Dihydrobenzofuran
- IUPAC
- 2,3-dihydro-1-benzofuran
- Lokaler Name
- 2,3-Dihydrobenzofuran
- Englischer Name
- 2,3-Dihydrobenzofuran
- Summenformel
- C8H8O
- Molmasse
- 120.15
Namen und Synonyme
2,3-DIHYDROBENZOFURAN496-16-2Coumaran2,3-Dihydro-1-benzofuranDihydrobenzofuran99E861415LDTXSID2022040CHEBI:87607RefChem:442387DTXCID402040207-817-32,3-dihydrobenzo[b]furan
Weitere Namen anzeigen
Benzofuran,2,3-dihydro-CumaranBUTTPARK 44\01-23Benzodihydrofuran3-Dihydrobenzofuran
Benzofuran, 2,3-dihydro-Dihydrocoumarone2,3-Dihydro-benzofuranMFCD000058552,3-dihydrobenzofuraneKumaranramelteon impurity F1,2-dihydrobenzofuran
Datenbank-Bezeichner
- CAS
496-16-2- PubChem CID
- 10329
- DTXSID
DTXSID2022040- ChEMBL
CHEMBL370688、CHEMBL491738- ChEBI
CHEBI:87607- UNII
- 99E861415L
- EC Number
- 207-817-3
- Nikkaji
- J6.091G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 9,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 101
Experimentelle und physikochemische Eigenschaften
LogP2.14
Boiling Point188.00 to 189.00 °C. @ 760.00 mm Hg
Melting Point-21.5 °C
Physical DescriptionLiquid
Kovats Retention Index
1188；1187；1207；1191
1223；1224；1219；1211；1221；1216；1237；1226；1224；1226；175.3
2389；2389；2359.8
Physikochemische Eigenschaften
- Schmelzpunkt
- -21 °C · -21°C
- Siedepunkt
- 188 · 188-189 °C (lit.)
- Dichte
- 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.549(lit.)
- Flammpunkt
- 152 °F · 152 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- alcohol: soluble
- Aggregatzustand
- clear liquid
- Wichte
- 1.065 · 1.065
- Farbe
- Colorless to Yellow to Green
- Merck
- 14 · 14,2559
- BRN
- 111928 · 111928
- InChI
- 1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
- InChIKey
- HBEDSQVIWPRPAY-UHFFFAOYSA-N
- SMILES
- C1Cc2ccccc2O1
- LogP
- 2.14 · 2.140
- CAS Datenbank
- 496 · 496-16-2(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzofuran, 2,3-dihydro-(496-16-2)
- EPA chemische Informationen
- Coumaran (496-16-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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]；H412 (99%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, 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 105 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)；Aquatic Chronic 3 (99%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29329995
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-26
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzofuran, 2,3-dihydro-: ACTIVE
Anwendungen
Verwenden2,3-dihydrobenzofuran is widely used in the synthesis of tricyclic compounds and is also an intermediate raw material for the synthesis of some important drugs. It is used in the synthesis of antitumor agents benzofuran sulfonylureas, HIV protease inhibitor amino acid hydroxyethylenesulfonyl, matrix metalloproteinase inhibitor aryl sulfinyl isoxime hydroxamic acid, etc.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 2,3-dihydrobenzofuran is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
Zugehörige Reaktionen
116
Verknüpfte Notizen
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