2,3,5,6-Tetrafluorphenol

2,3,5,6-Tetrafluorophenol

HCID 69858CAS 769-39-1

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Grundinformationen

Standard-SMILES: Oc1c(F)c(F)cc(F)c1F
InChIKey: PBYIIRLNRCVTMQ-UHFFFAOYSA-N
Summenformel: C6H2F4O
Durchschnittliche Molmasse: 166,07 g/mol
Monoisotopische Masse: 166,00417756

Namen und Bezeichner

Bevorzugter Name: 2,3,5,6-Tetrafluorophenol
IUPAC: 2,3,5,6-tetrafluorophenol
Lokaler Name: 2,3,5,6-Tetrafluorphenol
Englischer Name: 2,3,5,6-Tetrafluorophenol
Summenformel: C6H2F4O
Molmasse: 166.07

Namen und Synonyme

2,3,5,6-Tetrafluorophenol769-39-1TNA118I5TGNSC-88309DTXSID60227695RefChem:81373DTXCID10150186212-209-6Phenol, 2,3,5,6-tetrafluoro-MFCD00002157C6H2F4O2,3,5,6-Tetrafluorophenol, 97%

Weitere Namen anzeigen

Tfp-OHTetrafluorophenol2,3,5,6-Tetrafluorop2,3,5,6-Tetrafluorphenol4H-Tetrafluorophenol 98%2,3,5,6-tetraflourophenol2,3,5,6-Tetrafluorophenol98%4-Hydroxy-1H-perfluorobenzene

NSC 88309NCIOpen2_001485STK510039AKOS000121601BP-23849PS-10195SY033481Z56347222

Datenbank-Bezeichner

CAS: 769-39-1
PubChem CID: 69858
DTXSID: DTXSID60227695
UNII: TNA118I5TG
EC Number: 212-209-6
Nikkaji: J97C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 129

Experimentelle und physikochemische Eigenschaften

Ionization Efficiency · 6 Einträge

Negative

0.97

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-39 °C (lit.)
Siedepunkt: 140 °C · 140 °C (lit.)
Dichte: 1.4445 · 1.4445 (estimate)
Flammpunkt: 175 °F · 175 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 5.46 · 5.46±0.20(Predicted)
Aggregatzustand: Crystalline Low Melting Solid
Farbe: White
Wasserlöslichkeit: Partly miscible with water.
BRN: 1911548 · 1911548
Stabilität: Stable. Incompatible with acid chlorides, acid anhydrides, oxidizing agents.
InChI: InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
InChIKey: PBYIIRLNRCVTMQ-UHFFFAOYSA-N
SMILES: C1(O)=C(F)C(F)=CC(F)=C1F
CAS Datenbank: 769 · 769-39-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3,5,6-Tetrafluorophenol(769-39-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, 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, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN3261
hs_code: 29081990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,3,5,6-Tetrafluorophenol is a reagent in the preparation of polyfluorophenyl ester-terminated homobifunctional cross-linkers to be used in protein conjugation.