2-Furoylacetonitrile
Grundinformationen
- CAS
31909-58-7- Standard-SMILES
N#CCC(=O)c1ccco1- InChIKey
RZNSHBXVTAHWPP-UHFFFAOYSA-N- Summenformel
- C7H5NO2
- Durchschnittliche Molmasse
- 135,12 g/mol
- Monoisotopische Masse
- 135,0320284
Namen und Bezeichner
- Bevorzugter Name
- 2-Furoylacetonitrile
- IUPAC
- 3-(furan-2-yl)-3-oxopropanenitrile
- Englischer Name
- 2-FUROYLACETONITRILE
- Summenformel
- C7H5NO2
- Molmasse
- 135.12
Namen und Synonyme
2-Furoylacetonitrile31909-58-7DTXSID90185759RefChem:472794DTXCID80108250625-817-53-(furan-2-yl)-3-oxopropanenitrile3-(2-furyl)-3-oxopropanenitrile2-(2-furanoyl)acetonitrileMFCD00052210beta-oxo-2-Furanpropanenitrile2-cyanoacetylfuran
Weitere Namen anzeigen
BUTTPARK 82\12-56SALOR-INT L132853-1EA2-Furoylacetonitrile,99%2-Furoylacetonitrile,97%β-oxo-2-Furanpropanenitrile2-Furanpropanenitrile, β-oxo-3-Fur-2-yl-3-oxopropanenitrile
3-(Fur-2-yl)-3-oxopropanenitrile2-furanoylacetonitrile2-furoyl acetonitrile3-(2-furyl)-3-oxo-propanenitrile2-Furoylacetonitrile, 97%SCHEMBL135923beta-oxo-2-furanepropanenitrileorb3030064
Datenbank-Bezeichner
- CAS
31909-58-7- PubChem CID
- 141671
- DTXSID
DTXSID90185759- EC Number
- 625-817-5
- Nikkaji
- J1.275.201F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 54 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 179
Physikochemische Eigenschaften
- Schmelzpunkt
- 81 · 81-85 °C (lit.)
- Siedepunkt
- 248.79 °C · 248.79°C (rough estimate)
- Dichte
- 1.3124 · 1.3124 (rough estimate)
- Brechungsindex
- 1.58 · 1.5800 (estimate)
- storage temp.
- -20 °C · Storage temp. -20°C
- Aggregatzustand
- Powder
- pka
- 7.12 · 7.12±0.10(Predicted)
- Farbe
- Beige to light brown
- BRN
- 111902 · 111902
- InChI
- 1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
- InChIKey
- RZNSHBXVTAHWPP-UHFFFAOYSA-N
- SMILES
- O=C(CC#N)c1ccco1
- CAS Datenbank
- 31909 · 31909-58-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (91.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (91.1%)；STOT SE 3 (97.8%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29321900
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
Chemie und Industrie
Anwendungen
Verwenden2-Furoylacetonitrile is used in the synthesis of compounds that display anti-Trypanosoma cruzi activity. This is primarily for combating Chagas disease.
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