Grundinformationen
- Standard-SMILES
O=C=Nc1cc(F)cc(C(F)(F)F)c1- InChIKey
WGSXKYXKAARAKD-UHFFFAOYSA-N- Summenformel
- C8H3F4NO
- Durchschnittliche Molmasse
- 205,11 g/mol
- Monoisotopische Masse
- 205,01507637
Namen und Bezeichner
- Bevorzugter Name
- 1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene
- IUPAC
- 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
- Englischer Name
- 3-Fluoro-5-(trifluoromethyl)phenyl
- Summenformel
- C8H3F4NO
- Molmasse
- 205.11
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
302912-19-2- PubChem CID
- 3445672
- DTXSID
DTXSID40392532- EC Number
- 623-624-0
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 29,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 246
Physikochemische Eigenschaften
- Siedepunkt
- 164 °C · 164 °C (lit.)
- Dichte
- 1.423 g/mL · 1.423 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.446(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- InChI
- 1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
- InChIKey
- WGSXKYXKAARAKD-UHFFFAOYSA-N
- SMILES
- Fc1cc(cc(c1)C(F)(F)F)N=C=O
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (97.6%): 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 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation];H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+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 41 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
- wgk
- 3
- ridadr
- UN2206
- risk_code
- 20/21/22-36/37/38-42
- hazard_code
- Xn
- safety_code
- 23-26-36
- hazard_class
- 6.1
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden3-Fluoro-5-(trifluoromethyl)phenyl isocyanate is used as a reactant in the preparation of RIP1 kinase inhibitors for the treatment of pathologies associated with necroptosis.
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