3-Trifluormethylphenylisocyanat
3-(Trifluoromethyl)phenyl isocyanate
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Grundinformationen
- CAS
329-01-1- Standard-SMILES
O=C=Nc1cccc(C(F)(F)F)c1- InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N- Summenformel
- C8H4F3NO
- Durchschnittliche Molmasse
- 187,12 g/mol
- Monoisotopische Masse
- 187,02449841
Überblick
Isocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.
Namen und Bezeichner
- Bevorzugter Name
- 3-(Trifluoromethyl)phenyl isocyanate
- IUPAC
- 1-isocyanato-3-(trifluoromethyl)benzene
- Lokaler Name
- 3-Trifluormethylphenylisocyanat
- Englischer Name
- 3-(Trifluoromethyl)phenyl isocyanate
- Summenformel
- C8H4F3NO
- Molmasse
- 187.12
Namen und Synonyme
3-(Trifluoromethyl)phenyl isocyanate1-Isocyanato-3-(trifluoromethyl)benzeneBenzene, 1-isocyanato-3-(trifluoromethyl)-3-TRIFLUOROMETHYLPHENYL ISOCYANATEalpha,alpha,alpha-Trifluoro-m-tolyl isocyanateDTXSID0027143QPS7LLZ6XMUNII-QPS7LLZ6XMm-(Trifluoromethyl)phenyl isocyanateEINECS 206-341-3alpha,alpha,alpha-Trifluoro-3-tolyl isocyanateBRN 0744880
Weitere Namen anzeigen
TICJAP3MOP3BMAL1PASD3Sorafenib Impurity 17isocyanobenzotrifluoridealpha,alpha,alpha-TrifluoSorafenib Impurity 17 CRS
1-isocyanato-3-trifluoromethylbenzene(alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanateISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTERDTXCID307143Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl esterEC 206-341-34-12-00-01848 (Beilstein Handbook Reference).alpha.,.alpha.,.alpha.-Trifluoro-3-tolyl isocyanate
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 4,1
- Polarare Oberfläche (TPSA)
- 29,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 220
Experimentelle und physikochemische Eigenschaften
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesDielectric constant
Physical DescriptionIsocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.
Physikochemische Eigenschaften
- Schmelzpunkt
- -26 °C · -26 °C
- Siedepunkt
- 54 °C11 · 54 °C11 mm Hg(lit.)
- Dichte
- 1.359 g/mL · 1.359 g/mL at 25 °C(lit.)
- Dampfdruck
- 2.44 psi · 2.44 psi ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.467(lit.)
- Flammpunkt
- 138 °F · 138 °F
- storage temp.
- Keep Cold
- Löslichkeit
- soluble in Toluene
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
H226 (94.1%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 05-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5701
DOT LabelPoison Flammable Liquid
Fire HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile
Isocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Polyurethanes are formed by the condensation reaction of diisocyanates with, for example, ethyl glycol.
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
Anwendungen
Verwenden3-(Trifluoromethyl)phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.
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