α,α,α-Trifluor-p-tolylisocyanat

4-(Trifluoromethyl)phenyl isocyanate

HCID 73768CAS 1548-13-6

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Grundinformationen

Standard-SMILES: O=C=Nc1ccc(C(F)(F)F)cc1
InChIKey: QZTWVDCKDWZCLV-UHFFFAOYSA-N
Summenformel: C8H4F3NO
Durchschnittliche Molmasse: 187,12 g/mol
Monoisotopische Masse: 187,02449841

Namen und Bezeichner

Bevorzugter Name: 4-(Trifluoromethyl)phenyl isocyanate
IUPAC: 1-isocyanato-4-(trifluoromethyl)benzene
Lokaler Name: α,α,α-Trifluor-p-tolylisocyanat
Englischer Name: 4-(Trifluoromethyl)phenyl isocyanate
Summenformel: C8H4F3NO
Molmasse: 187.12

Namen und Synonyme

4-(Trifluoromethyl)phenyl isocyanateRefChem:5171651548-13-61-isocyanato-4-(trifluoromethyl)benzene4-(Trifluoromethyl)phenylisocyanatealpha,alpha,alpha-Trifluoro-p-tolyl isocyanate4-Trifluoromethylphenyl isocyanateBenzene, 1-isocyanato-4-(trifluoromethyl)-MFCD00002028Trifluoromethylphenyl isocyanate1-isocyanato-4-trifluoromethyl-benzene4-(trifluoromethyl)benzenisocyanate

Weitere Namen anzeigen

4-ISOCYANATOBENZYLTRIFLUORIDEà,à,à-trifluoro-p-tolyl isocyanateα,α,α-trifluoro-p-tolyl isocyanate4-(TRIFLUOROMETHYL)PHENYL ISOCYABATEp-Trifluoromethylphenylisocyanate,99%4-(TRIFLUOROMETHYL)PHENYL ISOCYANATE54-(Trifluoromethyl)phenylisocyanate97%

4-Isocyanatobenzotrifluoridep-TrifluoromethylphenylisocyanateEINECS 216-284-64-(trifluoro-methyl)phenyl isocyanateIsocyanic Acid 4-(Trifluoromethyl)phenyl Estertrifluoro-p-tolyl isocyanatepara-IsocyanatbenzotrifluoridSCHEMBL160983

Datenbank-Bezeichner

CAS: 1548-13-6
PubChem CID: 73768
DTXSID: DTXSID20935067
EC Number: 216-284-6
Nikkaji: J206.772B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 58.5 °C · 58.5°C
Siedepunkt: 58 · 58-59 °C10 mm Hg(lit.)
Dichte: 1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.471
Flammpunkt: 69 °C · 69 °C
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
Farbe: colorless
Wichte: 1.31 · 1.31
Wasserlöslichkeit: It hydrolyzes in water.
BRN: 881041 · 881041
CAS Datenbank: 1548 · 1548-13-6(CAS DataBase Reference)
EPA chemische Informationen: Trifluoromethylphenyl isocyanate (1548-13-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.

Danger

H302 (48.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 83 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (48.2%)

Sicherheitsdaten

F: 10-21
wgk: 3
ridadr: UN 3382 6.1/PG 1
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,T
hazard_note: Toxic/Lachrymatory/Keep Cold
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: II

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of fluorescent photoinduced electron transfer (PET) chemosensors and 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions. It has also been used in the synthesis of 1,8-naphthalimide based colorimetric and fluorescent sensor for anions.