3-Trifluormethylphenylisocyanat

3-(Trifluoromethyl)phenyl isocyanate

HCID 9483CAS 329-01-1
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

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

Datenbank-Bezeichner

CAS
329-01-1
PubChem CID
9483
DTXSID
DTXSID0027143
ChEMBL
CHEMBL1240831
UNII
QPS7LLZ6XM
EC Number
206-341-3
Nikkaji
J29I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,1
Polarare Oberfläche (TPSA)
29,4 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
1
Schwere Atome
13

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 · 1 Eintrag

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.

Sicherheit und Schutzausrüstung

Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
First AidExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Sicherheitsdaten

F
10
wgk
2
tsca
TSCA listed
ridadr
UN 2285 (ISOCYANATOBENZO- TRIFLUORIDES)
hs_code
29291090
RTECS-Nr.
NR0200000

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
Anwendungen · 1 Eintrag

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.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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