o-(Trifluormethyl)benzaldehyd

o-(Trifluoromethyl)benzaldehyde

HCID 123067CAS 447-61-0

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Grundinformationen

Standard-SMILES: O=Cc1ccccc1C(F)(F)F
InChIKey: ZDVRPKUWYQVVDX-UHFFFAOYSA-N
Summenformel: C8H5F3O
Durchschnittliche Molmasse: 174,12 g/mol
Monoisotopische Masse: 174,02924944

Namen und Bezeichner

Bevorzugter Name: o-(Trifluoromethyl)benzaldehyde
IUPAC: 2-(trifluoromethyl)benzaldehyde
Lokaler Name: o-(Trifluormethyl)benzaldehyd
Englischer Name: 2-(Trifluoromethyl)benzaldehyde
Summenformel: C8H5F3O
Molmasse: 174.12

Namen und Synonyme

2-(Trifluoromethyl)benzaldehyde447-61-0o-(Trifluoromethyl)benzaldehydeBenzaldehyde, 2-(trifluoromethyl)-EINECS 207-185-9DTXSID40196279EC 207-185-9RefChem:855180DTXCID00118770207-185-92-Trifluoromethylbenzaldehydealpha,alpha,alpha-Trifluoro-o-tolualdehyde

Weitere Namen anzeigen

OTF-BADo-benzaldehydeAKOS BBS-000031722-Formylbenzotrifluoride2-Trifluormethylbenzaldehydeo-trifluoromethylformaldehydeα,α,α-trifluoro-o-tolualdehydeà,à,à-trifluoro-o-tolualdehyde2-(Trifluoromthyl)benzaldehyde

A,A,A-TRIFLUORO-O-TOLUALDEHYDE2-(trifluoromethyl)-benzaldehydeo-trifluoromethylbenzaldehydeMFCD00003337trifluoromethylbenzaldehyde2-trifluoromethyibenzaldehydeo-trifluoromethyl benzaldehydeo-Tolualdehyde, .alpha.,.alpha.,.alpha.-trifluoro-

Datenbank-Bezeichner

CAS: 447-61-0
PubChem CID: 123067
DTXSID: DTXSID40196279
ChEMBL: CHEMBL4549081
UNII: NL9MFM543G
EC Number: 207-185-9
Nikkaji: J30.719J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 164

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: -40 °C · -40 °C
Siedepunkt: 70 · 70-71 °C (16 mmHg)
Dichte: 1.32 g/mL · 1.32 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.466(lit.)
Flammpunkt: 142 °F · 142 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in most organic solvents.
Aggregatzustand: Liquid
Wichte: 1.32 · 1.320
Farbe: Clear colorless to slightly yellow
BRN: 2045512 · 2045512
InChI: 1S/C8H5F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-5H
InChIKey: ZDVRPKUWYQVVDX-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccccc1C=O
LogP: 2.67 · 2.67
CAS Datenbank: 447 · 447-61-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzaldehyde, 2-(trifluoromethyl)-(447-61-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzaldehyde, 2-(trifluoromethyl)-

Status: Cease Manufacture Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6645

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (11.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG III
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39-36
hazard_class: IRRITANT
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-(Trifluoromethyl)benzaldehyde has been used in the preparation of ω-(dimethylamino)-alkylethyl-4(-2-(trifluorormethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates, methyl (E)-2-[2-[(E)-2-(2-trifluoromethylphenyl)vinyl]-phenyl]-3-methoxyacrylate via Wittig-Horner reaction. It is a reagent used as electrophilic component in a wide array of reactions.