α,α,α-Trifluor-3-tolualdehyd

3-(Trifluoromethyl)benzaldehyde

HCID 67990CAS 454-89-7

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Grundinformationen

Standard-SMILES: O=Cc1cccc(C(F)(F)F)c1
InChIKey: NMTUHPSKJJYGML-UHFFFAOYSA-N
Summenformel: C8H5F3O
Durchschnittliche Molmasse: 174,12 g/mol
Monoisotopische Masse: 174,02924944

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)benzaldehyde
IUPAC: 3-(trifluoromethyl)benzaldehyde
Lokaler Name: α,α,α-Trifluor-3-tolualdehyd
Englischer Name: 3-(Trifluoromethyl)benzaldehyde
Summenformel: C8H5F3O
Molmasse: 174.12

Namen und Synonyme

3-(Trifluoromethyl)benzaldehyde454-89-7Benzaldehyde, 3-(trifluoromethyl)-alpha,alpha,alpha-Trifluoro-m-tolualdehydem-(trifluoromethyl)benzaldehydeEINECS 207-228-1AT7H4H5U3EDTXSID8022032m-Tolualdehyde, .alpha.,.alpha.,.alpha.-trifluoro-3-(TRIFLUOROMETHYL)PHENYLCARBOXALDEHYDERefChem:496367DTXCID902032

Weitere Namen anzeigen

MTF-BAD3-(three fluoroMethylCinacalcet Impurity 563-TRIFLUORMETHYLBENZALDEHYDEm-Trifuoromethylbenzaldehyde3-TRIFLUOROMETHYLBENZYLDEHYDEAlpha-Trifluoro-M-tolualdehydeA,A,A-TRIFLUORO-3-TOLUALDEHYDE

m-Tolualdehyde, alpha,alpha,alpha-trifluoro-3-Trifluoromethylbenzaldehydem-Trifluoromethylbenzaldehydea,a,a-trifluoro-m-tolualdehydeMFCD000033733-(trifluoromethyl)-benzaldehydeCinacalcet Impurity 513-Trifluoromethyl benzaldehyde

Datenbank-Bezeichner

CAS: 454-89-7
PubChem CID: 67990
DTXSID: DTXSID8022032
ChEMBL: CHEMBL4561632
UNII: AT7H4H5U3E
EC Number: 207-228-1
Nikkaji: J60.109H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Siedepunkt: 83 · 83-86 °C30 mm Hg(lit.)
Dichte: 1.301 g/mL · 1.301 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.465(lit.)
Flammpunkt: 155 °F · 155 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Wichte: 1.301 · 1.301
Farbe: Clear colorless to very slightly orange
BRN: 2327537 · 2327537
InChI: 1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
InChIKey: NMTUHPSKJJYGML-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccc(c1)C(F)(F)F
CAS Datenbank: 454 · 454-89-7(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzaldehyde, 3-(trifluoromethyl)-(454-89-7)
EPA chemische Informationen: 3 · Benzaldehyde, 3-(trifluoromethyl)- (454-89-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 01-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27070

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-23
wgk: 3
tsca: TSCA listed
ridadr: UN3082 - class 9 - PG 3 - DOT NA1993 - Environmentally hazardous substances, liquid, n.o.s. HI: all (not BR)
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3