2-Fluoro-5-(trifluoromethyl)phenyl isocyanate

HCID 2733380CAS 69922-27-6

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Grundinformationen

Standard-SMILES: O=C=Nc1cc(C(F)(F)F)ccc1F
InChIKey: NAIKHCBDZGSGHH-UHFFFAOYSA-N
Summenformel: C8H3F4NO
Durchschnittliche Molmasse: 205,11 g/mol
Monoisotopische Masse: 205,0150766

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
IUPAC: 1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
Englischer Name: 2-Fluoro-5-(trifluoromethyl)phenyl isocyanate
Summenformel: C8H3F4NO
Molmasse: 205.11

Namen und Synonyme

2-Fluoro-5-(trifluoromethyl)phenyl isocyanate69922-27-6DTXSID70369878RefChem:260976DTXCID20320914622-958-41-fluoro-2-isocyanato-4-(trifluoromethyl)benzene2-Fluoro-5-(trifluoromethyl)phenylisocyanateMFCD00673069Benzene, 1-fluoro-2-isocyanato-4-(trifluoromethyl)-SCHEMBL58196SCHEMBL30155312

Weitere Namen anzeigen

2-Fluoro-5-(trifluoromethyl)phenyl isocyateFluoro-5-(trifluoromethyl)phenyl isocyanate2-Fluoro-5-(triflurormethyl)phenylisocyanate2-FLUORO-5-(TRIFLUORORMETHYL) PHENYLISOCYANATE2-Fluoro-5-(trifluoromethyl)phenylisocyanate97%2-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97%2-Fluoro-5-trifluoromethylphenyl isocyanate, GC 97%

Benzene, 1-fluoro-2-isocyanato-4-(trifluoromethyl)- (9CI)GEO-01405SBB093421AKOS0052556552-fluoro-5-trifluoromethylphenylisocyanateMS-20078SY0769372-fluoro-5-trifluoromethyl-phenylisocyanate

Datenbank-Bezeichner

CAS: 69922-27-6
PubChem CID: 2733380
DTXSID: DTXSID70369878
EC Number: 622-958-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 246

Physikochemische Eigenschaften

Siedepunkt: 53 °C2.5 · 53 °C2.5 mm Hg(lit.)
Dichte: 1.418 g/mL · 1.418 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.455(lit.)
Flammpunkt: 159 °F · 159 °F
Aggregatzustand: Liquid
Farbe: Clear colorless
InChI: InChI=1S/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey: NAIKHCBDZGSGHH-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(C(F)(F)F)C=C1N=C=O
CAS Datenbank: 69922 · 69922-27-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.7%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2922 8/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,C,Xi
hazard_note: Corrosive/Lacrymatory
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: II
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