3-Fluoro-5-(trifluoromethyl)benzoic acid

HCID 519222

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Grundinformationen

CAS: 161622-05-5
Standard-SMILES: O=C(O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
Summenformel: C8H4F4O2
Durchschnittliche Molmasse: 208,11 g/mol
Monoisotopische Masse: 208,01474201

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-5-(trifluoromethyl)benzoic acid
IUPAC: 3-fluoro-5-(trifluoromethyl)benzoic acid
Englischer Name: 3-Fluoro-5-(trifluoromethyl)benzoic acid
Summenformel: C8H4F4O2
Molmasse: 208.11

Namen und Synonyme

3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5DTXSID20333928RefChem:93924DTXCID60285018627-261-9NSGKIIGVPBTOBF-UHFFFAOYSA-N3-fluoro-5-trifluoromethylbenzoic acidBenzoic acid, 3-fluoro-5-(trifluoromethyl)-MFCD00061293Maybridge4_001933SCHEMBL586089

Weitere Namen anzeigen

BUTTPARK 32\01-71RARECHEM AL BO 06343-Fluoro-5-(trifluor5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoroMethyl...à,à,à,5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoromethyl)benzoicacid98%3-Fluoro-5-(trifluoromethyl)benzoicAcid>

PS-8046NCGC00177103-01AC-28674BRD-K07182619-001-01-55-fluoro-3-(trifluoromethyl)benzoic acid3-Fluoro-5-(trifluoromethyl)benzoicAcidalpha,alpha,alpha,5-Tetrafluoro-m-toluic AcidAM61334

Datenbank-Bezeichner

CAS: 161622-05-5
PubChem CID: 519222
DTXSID: DTXSID20333928
EC Number: 627-261-9

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: 104 °C · 104 °C
Siedepunkt: 239.6 · 239.6±40.0 °C(Predicted)
Dichte: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.43 · 3.43±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(F)=C1
CAS Datenbank: 161622 · 161622-05-5(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 48 reports by companies from 8 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.