Grundinformationen
- Standard-SMILES
N#Cc1ccc([N+](=O)[O-])c(F)c1- InChIKey
OZXCOGPRBUSXLE-UHFFFAOYSA-N- Summenformel
- C7H3FN2O2
- Durchschnittliche Molmasse
- 166,11 g/mol
- Monoisotopische Masse
- 166,0178555
Namen und Bezeichner
- Bevorzugter Name
- 3-Fluoro-4-nitrobenzonitrile
- IUPAC
- 3-fluoro-4-nitrobenzonitrile
- Englischer Name
- 3-Fluoro-4-nitrobenzonitrile
- Summenformel
- C7H3FN2O2
- Molmasse
- 166.11
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
218632-01-0- PubChem CID
- 2783399
- DTXSID
DTXSID20382638- UNII
- L9KY4L6VCE
- EC Number
- 691-808-8
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 69,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 229
Physikochemische Eigenschaften
- Schmelzpunkt
- 72 · 72-73°C
- Siedepunkt
- 316.4 · 316.4±27.0 °C(Predicted)
- Dichte
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- InChI
- InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
- InChIKey
- OZXCOGPRBUSXLE-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C([N+]([O-])=O)C(F)=C1
- CAS Datenbank
- 218632 · 218632-01-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 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
Sicherheitsdaten
- hs_code
- 2926907090
- risk_code
- 34
- hazard_code
- Xi,C
- safety_code
- 26-36/37/39-45
- hazard_class
- IRRITANT
Chemie und Industrie
Anwendungen
Verwenden3-Fluoro-4-nitrobenzonitrile (cas# 218632-01-0) is a used in preparation of substituted benzimidazole derivatives as GLP-1r modulating compounds.
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