Grundinformationen
- Standard-SMILES
FC(F)(F)c1ccc(N=C=S)cc1- InChIKey
DQEVDFQAYLIBRD-UHFFFAOYSA-N- Summenformel
- C8H4F3NS
- Durchschnittliche Molmasse
- 203,19 g/mol
- Monoisotopische Masse
- 203,00165479
Namen und Bezeichner
- Bevorzugter Name
- 4-(Trifluoromethyl)phenyl isothiocyanate
- IUPAC
- 1-isothiocyanato-4-(trifluoromethyl)benzene
- Englischer Name
- 4-(Trifluoromethyl)phenyl isothiocyanate
- Summenformel
- C8H4F3NS
- Molmasse
- 203.19
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1645-65-4- PubChem CID
- 137134
- DTXSID
DTXSID30167771- EC Number
- 627-484-1
- Nikkaji
- J813.327A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,4
- Polarare Oberfläche (TPSA)
- 44,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 212
Physikochemische Eigenschaften
- Schmelzpunkt
- 39 · 39-43 °C(lit.)
- Siedepunkt
- 81 °C11 · 81 °C11 mm Hg(lit.)
- Dichte
- 1.3395 · 1.3395 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Aggregatzustand
- powder to lump
- Farbe
- White to Light yellow
- BRN
- 2693553 · 2693553
- InChI
- InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
- InChIKey
- DQEVDFQAYLIBRD-UHFFFAOYSA-N
- SMILES
- C1(N=C=S)=CC=C(C(F)(F)F)C=C1
- CAS Datenbank
- 1645 · 1645-65-4(CAS DataBase Reference)
- NIST chemische Informationen
- P-trifluoromethylphenylisothiocyanate(1645-65-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H334 (85.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 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
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29309090
- risk_code
- 34-42-36/37/38-20/21/22
- hazard_code
- C,Xi,T,Xn
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36/37/39-45-22
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Resp. Sens. 1Skin Corr. 1B
Chemie und Industrie
Anwendungen
Verwenden4-(Trifluoromethyl)phenyl isothiocyanate may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors.
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