3,5-Bis(trifluoromethyl)benzaldehyde

HCID 136247CAS 401-95-6

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Grundinformationen

Standard-SMILES: O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
Summenformel: C9H4F6O
Durchschnittliche Molmasse: 242,12 g/mol
Monoisotopische Masse: 242,01663372

Namen und Bezeichner

Bevorzugter Name: 3,5-Bis(trifluoromethyl)benzaldehyde
IUPAC: 3,5-bis(trifluoromethyl)benzaldehyde
Englischer Name: 3,5-Bis(trifluoromethyl)benzaldehyde
Summenformel: C9H4F6O
Molmasse: 242.12

Namen und Synonyme

3,5-Bis(trifluoromethyl)benzaldehyde401-95-63,5-di(Trifluoromethyl)benzaldehydeLDWLIXZSDPXYDR-UHFFFAOYSA-DTXSID80193141RefChem:91381DTXCID90115632628-052-5InChI=1/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4HLDWLIXZSDPXYDR-UHFFFAOYSA-NMFCD000102063,5-Bistrifluoromethylbenzaldehyde

Weitere Namen anzeigen

MBT-BADTIMTEC-BB SBB0066613,5-Bis(trifluorometcas 401-95-6 manufacturerTRIFLUOROMETHYL BENZALDEHYDE3,5-diCF3-benzaldehyde radical5-Bis(trifluoroMethyl)benzaldehyde3,5-BSI(TRIFLUOROMETHYL)BENZALDEHYDE

3,5-bis-trifluoromethyl-benzaldehydeBenzaldehyde, 3,5-bis(trifluoromethyl)-3,5-(Trifluoromethyl)benzaldehyde; 3,5-Ditrifluoromethylbenzaldehyde3,5-bis-(Trifluoromethyl)benzaldehydeSCHEMBL66819SCHEMBL728390CHEMBL5286407BIS-(Trifluoromethyl)benzaldehyde

Datenbank-Bezeichner

CAS: 401-95-6
PubChem CID: 136247
DTXSID: DTXSID80193141
ChEMBL: CHEMBL5286407
EC Number: 628-052-5
Nikkaji: J265.911E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 234

Physikochemische Eigenschaften

Siedepunkt: 37 °C1.3 · 37 °C1.3 mm Hg(lit.)
Dichte: 1.469 g/mL · 1.469 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.422(lit.)
Flammpunkt: 158 °F · 158 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.469 · 1.469
Farbe: Clear colorless to yellow
Wasserlöslichkeit: Insoluble in water. Soluble in many organic solvents.
BRN: 1884058 · 1884058
InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank: 401 · 401-95-6(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 65 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.5%)

Sicherheitsdaten

F: 10-21
wgk: 3
hs_code: 29124990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3,5-Bis(trifluoromethyl)benzaldehyde was used in the synthesis of a series of meso-3,5-bis(trifluoromethyl)phenyl-substituted expanded porphyrins.