4-Fluoro-3-(trifluoromethyl)phenol

HCID 601854CAS 61721-07-1

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Grundinformationen

Standard-SMILES: Oc1ccc(F)c(C(F)(F)F)c1
InChIKey: DHPCRFYUUWAGAH-UHFFFAOYSA-N
Summenformel: C7H4F4O
Durchschnittliche Molmasse: 180,1 g/mol
Monoisotopische Masse: 180,01982763

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-3-(trifluoromethyl)phenol
IUPAC: 4-fluoro-3-(trifluoromethyl)phenol
Englischer Name: 4-Fluoro-3-(trifluoromethyl)phenol
Summenformel: C7H4F4O
Molmasse: 180.1

Namen und Synonyme

4-Fluoro-3-(trifluoromethyl)phenol4-fluoro-3-trifluoromethylphenolDTXSID70345096RefChem:523190DTXCID70296170432-560-061721-07-12-Fluoro-5-hydroxybenzotrifluoride3-trifluoromethyl-4-fluorophenol4-fluoro-3-trifluoromethyl phenolMFCD00043875phenol, 4-fluoro-3-(trifluoromethyl)-

Weitere Namen anzeigen

4-Fluoro-3-trifluoromethylà,à,à-4-tetrafluoro-m-cresol4-fluoro-3-trifluomethylphenol4-Fluoro-3-(trifluoromethyl)phenol98%4-Fluoro-3-(trifluoromethyl)phenol>4-Fluoro-3-(trifluoromethyl)phenol 98%

alpha,alpha,alpha,4-Tetrafluoro-m-cresolSCHEMBL156681SCHEMBL1283959SCHEMBL309776093-trifluoromethyl-4-fluoro phenol4-fluoro-3-trifluoromethyl-phenol4-fluoro-3-(trifluoromethyl)-phenolCL8505

Datenbank-Bezeichner

CAS: 61721-07-1
PubChem CID: 601854
DTXSID: DTXSID70345096
EC Number: 432-560-0、642-873-6
Nikkaji: J1.162.058B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 17 °C · 17 °C
Siedepunkt: 84 · 84-86°C 15mm
Dichte: 1.145 · 1.145
Brechungsindex: 1.45 · 1.45
Flammpunkt: 90 °C · 90°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to lump to clear liquid
pka: 8.97 · 8.97±0.18(Predicted)
Farbe: White or Colorless to Orange to Green
BRN: 2098736 · 2098736
InChI: InChI=1S/C7H4F4O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
InChIKey: DHPCRFYUUWAGAH-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(F)C(C(F)(F)F)=C1
CAS Datenbank: 61721 · 61721-07-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)