2-Fluoro-3-(trifluoromethyl)benzoic acid

HCID 518002

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Grundinformationen

CAS: 115029-22-6
Standard-SMILES: O=C(O)c1cccc(C(F)(F)F)c1F
InChIKey: XVEAMDNSCPPPCP-UHFFFAOYSA-N
Summenformel: C8H4F4O2
Durchschnittliche Molmasse: 208,11 g/mol
Monoisotopische Masse: 208,01474201

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-3-(trifluoromethyl)benzoic acid
Englischer Name: 2-FLUORO-3-(TRIFLUOROMETHYL)BENZOIC ACID
Summenformel: C8H4F4O2
Molmasse: 208.11

Namen und Synonyme

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6DTXSID00333769RefChem:87050DTXCID10284859627-156-8XVEAMDNSCPPPCP-UHFFFAOYSA-N2-fluoro-3-trifluoromethylbenzoic acidBenzoic acid, 2-fluoro-3-(trifluoromethyl)-MFCD00040980CL80453-trifluoromethyl-2-fluorobenzoic acid

Weitere Namen anzeigen

BUTTPARK 29\06-65RARECHEM AL BO 0625à,à,à,2-tetrafluoro-m-toluic acidα,α,α,2-Tetrafluoro-m-toluic Acid3-Carboxy-2-fluorobenzotrifluoride4-Fluoro-3-trifluoromethylbenzenethiol2-FLUORO-3-TRIFLUOROMETHYLBENZIOC ACID2-Fluoro-3-(trifluoromethyl)benzoicacid98%Benzoic acid,2-fluoro-3-(trifluoroMethyl)-

AKOS0051462802-Fluoro-3-(trifluoromethyl)benzoicacidalpha,alpha,alpha,2-Tetrafluoro-m-toluic Acid2-fluoro-3-trifluoromethyl-benzoic acid1-Cyclohexene-1-carboxaldehyde, 2-chloro-FT-0612309SCHEMBL398909orb3030941

Datenbank-Bezeichner

CAS: 115029-22-6
PubChem CID: 518002
DTXSID: DTXSID00333769
EC Number: 627-156-8
Nikkaji: J1.542.493A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 226

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128 °C (lit.)
Siedepunkt: 249.6 · 249.6±40.0 °C(Predicted)
Dichte: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 2.84 · 2.84±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
InChI: InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: XVEAMDNSCPPPCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1F
CAS Datenbank: 115029 · 115029-22-6(CAS DataBase Reference)

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 (97.9%): 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 47 reports by companies from 7 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.