p-Toluic acid, 2,3,5,6-tetrafluoro-

HCID 69548CAS 652-32-4

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Grundinformationen

Standard-SMILES: Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
Summenformel: C8H4F4O2
Durchschnittliche Molmasse: 208,11 g/mol
Monoisotopische Masse: 208,01474225

Namen und Bezeichner

Bevorzugter Name: p-Toluic acid, 2,3,5,6-tetrafluoro-
IUPAC: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
Englischer Name: 2,3,5,6-Tetrafluoro-4-methylbenzoic acid
Summenformel: C8H4F4O2
Molmasse: 208.11

Namen und Synonyme

652-32-4p-Toluic acid, 2,3,5,6-tetrafluoro-DTXSID70215508RefChem:1094235DTXCID301379992,3,5,6-Tetrafluoro-4-methylbenzoic acid2,3,5,6-Tetrafluoro-p-toluic acid4-methyl-2,3,5,6-tetrafluorobenzoic acidMFCD000123024-Methyltetrafluorobenzoic acid2,3,5,6-TETRAFLUORO-4-METHYLBENZOICACIDNSC168718

Weitere Namen anzeigen

2,3,5,6-Tetrafluoro-p-toluic acid 98%2,3,5,6-Tetrafluoro-p-toluic acid,98%sodium 4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoate4-Carboxy-2,3,5,6-tetrafluorotoluene, 2,3,5,6-Tetrafluoro-p-toluic acid

Benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-CBDivE_016311SCHEMBL503607Tefluthrin metabolite III (acid)SBB0510822,3,5,6-tetrafluoro-4-toluic acidAKOS005173390NSC 168718

Datenbank-Bezeichner

CAS: 652-32-4
PubChem CID: 69548
DTXSID: DTXSID70215508
EC Number: 623-470-4
Nikkaji: J265.915H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.15

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-175 °C(lit.)
Siedepunkt: 255.8 · 255.8±35.0 °C(Predicted)
Dichte: 1.4412 · 1.4412 (estimate)
storage temp.: Store at room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1.83 · 1.83±0.10(Predicted)
Farbe: White to Gray to Brown
InChI: 1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
SMILES: Cc1c(F)c(F)c(C(O)=O)c(F)c1F
CAS Datenbank: 652 · 652-32-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98.6%): Causes skin irritation [Warning Skin corrosion/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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.