p-(Trifluormethoxy)phenylisocyanat

p-(Trifluoromethoxy)phenyl isocyanate

HCID 92298CAS 35037-73-1

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Grundinformationen

Standard-SMILES: O=C=Nc1ccc(OC(F)(F)F)cc1
InChIKey: LGPKFIGMLPDYEA-UHFFFAOYSA-N
Summenformel: C8H4F3NO2
Durchschnittliche Molmasse: 203,12 g/mol
Monoisotopische Masse: 203,01941303

Namen und Bezeichner

Bevorzugter Name: p-(Trifluoromethoxy)phenyl isocyanate
IUPAC: 1-isocyanato-4-(trifluoromethoxy)benzene
Lokaler Name: p-(Trifluormethoxy)phenylisocyanat
Englischer Name: 4-(Trifluoromethoxy)phenyl isocyanate
Summenformel: C8H4F3NO2
Molmasse: 203.12

Namen und Synonyme

4-(Trifluoromethoxy)phenyl isocyanate35037-73-1Benzene, 1-isocyanato-4-(trifluoromethoxy)-p-(Trifluoromethoxy)phenyl isocyanateEINECS 252-328-0DTXSID1067883EC 252-328-0RefChem:857961DTXCID3038933252-328-01-Isocyanato-4-(trifluoromethoxy)benzene4-trifluoromethoxyphenylisocyanate

Weitere Namen anzeigen

4-(trifluoroMethoxy)ph4-(Trifluoromethoxy)phenyl isocyate4-(Trifluoromethoxy)phenylisocynate4-(trifluoromethoxy)phnyl isocyanate1-isocyanato-4-(trifluoromethoxy)-benzen4-(Trifluoromethoxy)phenyl isocyanate 98%

1-Isocyanato-4-trifluoromethoxy-benzene4-(Trifluoromethoxy)phenylisocyanateC8H4F3NO2MFCD00035702Isocyanic Acid 4-(Trifluoromethoxy)phenyl Ester4-(trifluoromethoxy)benzenisocyanateSCHEMBL180952p-trifluoromethoxyphenyl isocyanate

Datenbank-Bezeichner

CAS: 35037-73-1
PubChem CID: 92298
DTXSID: DTXSID1067883
EC Number: 252-328-0
Nikkaji: J289.882I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 227

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: -29 °C · -29°C
Siedepunkt: 78 °C · 78 °C (22 mmHg)
Dichte: 1.346 g/mL · 1.346 g/mL at 25 °C(lit.)
Dampfdruck: 1.42 hPa · 1.42hPa at 25℃
Brechungsindex: 20 · n20/D 1.458(lit.)
Flammpunkt: 158 °F · 158 °F
storage temp.: Refrigerator (+4°C)
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow
Wasserlöslichkeit: Reacts with water.
BRN: 977669 · 977669
LogP: 2.12 · 2.12
CAS Datenbank: 35037 · 35037-73-1(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-(Trifluoromethoxy)phenyl isocyanate (35037-73-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Benzene, 1-isocyanato-4-(trifluoromethoxy)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-isocyanato-4-(trifluoromethoxy)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 14-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5560

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Sicherheitsdaten

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37-22
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2020: 44,092 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzene, 1-isocyanato-4-(trifluoromethoxy)-: ACTIVE

Anwendungen

Verwenden4-(Trifluoromethoxy)phenyl Isocyanate is a reactant in the synthesis of 4-aryl-7-hydroxyindoline-based P2Y1 antagonists as novel antiplatelet agents.