2-Fluoro-6-(trifluoromethyl)benzoic acid

HCID 688123CAS 32890-94-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1c(F)cccc1C(F)(F)F
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
Summenformel: C8H4F4O2
Durchschnittliche Molmasse: 208,11 g/mol
Monoisotopische Masse: 208,01474201

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-6-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-6-(trifluoromethyl)benzoic acid
Englischer Name: 2-FLUORO-6-(TRIFLUOROMETHYL)BENZOIC ACID
Summenformel: C8H4F4O2
Molmasse: 208.11

Namen und Synonyme

2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1DTXSID40350793RefChem:87114DTXCID80301860626-017-9LNARMXLVVGHCRP-UHFFFAOYSA-NMFCD00040981Benzoic acid, 2-fluoro-6-(trifluoromethyl)-6-fluoro-2-trifluoromethylbenzoic acidSCHEMBL503596alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid

Weitere Namen anzeigen

BUTTPARK 29\06-66RARECHEM AL BO 06266-Tetrafluoro-O-Toluic Acid8-Quinolinol cadmium complexà,à,à,6-tetrafluoro-o-toluic acid2-Fluoro-6-(Trifluoromethyl)Benzoic Ac2-Fluoro-6-(trifluoromethyl)benzoicacid98%

2-fluoro-6-trifluoromethylbenzoic acidAC-3990PS-80482-fluoro-6-trifluoromethyl-benzoic acidSY049349EN300-976696-fluoro-2-(trifluoromethyl)benzoic acidOTF-BOA-6F

Datenbank-Bezeichner

CAS: 32890-94-1
PubChem CID: 688123
DTXSID: DTXSID40350793
EC Number: 626-017-9
Nikkaji: J267.272C

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: 85 · 85-87 °C (lit.)
Siedepunkt: 232 ℃ · 232℃
Dichte: 1.489 · 1.489
Flammpunkt: 94 ℃ · 94℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Chunks
pka: 2.3 · 2.30±0.36(Predicted)
Farbe: White to pale yellow
BRN: 2112882 · 2112882
InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C(F)(F)F)C=CC=C1F
CAS Datenbank: 32890 · 32890-94-1(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.