4-Fluoro-2-(trifluoromethyl)benzaldehyde

HCID 522940CAS 90176-80-0

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Grundinformationen

Standard-SMILES: O=Cc1ccc(F)cc1C(F)(F)F
InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N
Summenformel: C8H4F4O
Durchschnittliche Molmasse: 192,11 g/mol
Monoisotopische Masse: 192,01982763

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
IUPAC: 4-fluoro-2-(trifluoromethyl)benzaldehyde
Englischer Name: 4-Fluoro-2-(trifluoromethyl)benzaldehyde
Summenformel: C8H4F4O
Molmasse: 192.11

Namen und Synonyme

4-Fluoro-2-(trifluoromethyl)benzaldehyde90176-80-0DTXSID10335118RefChem:98947DTXCID60286207625-421-2NONOHEMDNFTKCZ-UHFFFAOYSA-N4-fluoro-2-trifluoromethyl benzaldehydeMFCD000613134-fluoro-2-trifluoromethylbenzaldehyde4-Fluoro-2-trifluoromethyl-benzaldehyde2-Trifluoromethyl-4-fluorobenzaldehyde

Weitere Namen anzeigen

alpha,alphauoro-2-(trifL4-Fluoro-2-(Trifluoromethyl)be5-Fluoro-2-formylbenzotrifluorideà,à,à,4-tetrafluoro-o-tolualdehyde2-Trifluoromethoxy-4-Fluorobenzaldehyde4-Fluoro-2-(trilfuoromethyl)benzaldehyde

Benzaldehyde, 4-fluoro-2-(trifluoromethyl)-SCHEMBL333114SCHEMBL6211022CL8355SBB063664AKOS005064086AC-3853CS-W015827

Datenbank-Bezeichner

CAS: 90176-80-0
PubChem CID: 522940
DTXSID: DTXSID10335118
EC Number: 625-421-2
Nikkaji: J267.476I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 189

Physikochemische Eigenschaften

Siedepunkt: 114 °C · 114 °C (lit.)
Dichte: 1.408 g/mL · 1.408 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.452(lit.)
Flammpunkt: 134 °F · 134 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
BRN: 5932091 · 5932091
InChI: 1S/C8H4F4O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
InChIKey: NONOHEMDNFTKCZ-UHFFFAOYSA-N
SMILES: Fc1ccc(C=O)c(c1)C(F)(F)F
CAS Datenbank: 90176 · 90176-80-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (95.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (95.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1989 3/PG 3
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenStarting material for Fevipiprant. 4-Fluoro-2-(trifluoromethyl)benzaldehyde is also a reagent in the preparation of numerous inhibitors against proteins such as CRTH2, DP2 Receptor and Hepatitis B Virus (HBV) Capsid.