3,5-Bis(trifluoromethyl)phenyl isocyanate
Grundinformationen
- CAS
16588-74-2- Standard-SMILES
O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
NRSSOFNMWSJECS-UHFFFAOYSA-N- Summenformel
- C9H3F6NO
- Durchschnittliche Molmasse
- 255,12 g/mol
- Monoisotopische Masse
- 255,01188304
Namen und Bezeichner
- Bevorzugter Name
- 3,5-Bis(trifluoromethyl)phenyl isocyanate
- IUPAC
- 1-isocyanato-3,5-bis(trifluoromethyl)benzene
- Englischer Name
- 3,5-Bis(trifluoromethyl)phenyl isocyanate
- Summenformel
- C9H3F6NO
- Molmasse
- 255.12
Namen und Synonyme
16588-74-23,5-Bis(trifluoromethyl)phenyl isocyanateRefChem:486558628-734-21-isocyanato-3,5-bis(trifluoromethyl)benzene3,5-Bis(trifluoromethyl)phenylisocyanate3,5-di(trifluoromethyl)phenyl isocyanateMFCD00013559DTXSID00369841Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)-CL8851GEO-00369
Weitere Namen anzeigen
3,5-DI(TRIFLUOROMETHYL)PHENYLISOCYANATE3,5-Bis(trifluoromethyl)phenylIsocyanate>3,5-Bis(trifluoromethyl)phenylisocyanate97%3,5-Bis(trifluoromethyl)phenyl isocyanate,98%3,5-Bis(trifluoromethyl)phenyl isocyanate 97%3,5-Bis(trifluoroMethyl)phenyl isocyanate, 98% 5GR3,5-Bis(trifluoroMethyl)phenyl isocyanate, 98% 1GR
AKOS015890327SY0114863,5- bis(trifluoromethyl)phenyl isocyanate3,5-di(trifluoromethyl)-1-isocyanatobenzeneI07663,5-bis(trifluoromethyl)benzenisocyanate3,5-Bis(trifluoromethyl)isocyanateFT-0614470
Datenbank-Bezeichner
- CAS
16588-74-2- PubChem CID
- 2733314
- DTXSID
DTXSID00369841- EC Number
- 628-734-2
- Nikkaji
- J266.790H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,1
- Polarare Oberfläche (TPSA)
- 29,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 294
Physikochemische Eigenschaften
- Siedepunkt
- 62 °C · 62 °C (2 mmHg)
- Dichte
- 1.476 g/mL · 1.476 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.43(lit.)
- Flammpunkt
- 154 °F · 154 °F
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- Wasserlöslichkeit
- Hydrolyzes with water.
- BRN
- 542272 · 542272
- InChI
- 1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
- InChIKey
- NRSSOFNMWSJECS-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=C=O
- CAS Datenbank
- 16588 · 16588-74-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (95.7%): 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, P316, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 29291090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 23-26-27-28-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 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
Verwenden3,5-Bis(trifluoromethyl)phenyl isocyanate is used in Chemical derivatization of amino-functionalized model surfaces. Preparation of arylaminothiocarbonylpyridinium zwitterionic salts, via an exothermic reaction with 4-pyrrolidinopyridine. Synthesis of (S)-3-hydroxymethyl-2-methoxymethoxy-2-(3-(3,5-bis(trifluoromethyl)phenyl)uryl-benzyl)-1,10-binaphthalene. Synthesis of 1-[3,5-bis(trifluoromethyl) phenyl]-3-(2-pyridyl)thiourea, via reaction with 2-amino pyridine in MeCN.
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