3,4,5-Trifluorophenol

HCID 2777943CAS 99627-05-1

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Grundinformationen

Standard-SMILES: Oc1cc(F)c(F)c(F)c1
InChIKey: ZRTWIJKGTUGZJY-UHFFFAOYSA-N
Summenformel: C6H3F3O
Durchschnittliche Molmasse: 148,08 g/mol
Monoisotopische Masse: 148,01359938

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trifluorophenol
IUPAC: 3,4,5-trifluorophenol
Englischer Name: 3,4,5-Trifluorophenol
Summenformel: C6H3F3O
Molmasse: 148.08

Namen und Synonyme

3,4,5-Trifluorophenol99627-05-14ZDN5FRN89DTXSID00380718RefChem:90916DTXCID80331743436-120-9PHENOL, 3,4,5-TRIFLUORO-3,4,5-Tris(Fluoranyl)phenolMFCD00042427SCHEMBL156893SCHEMBL186507

Weitere Namen anzeigen

TFBOH3,4,5-Trifluorphenol3,4,5-trifluorophenole3,4,5-Trifluorophenol99%3,4,5-Trifluorophenol 99%3,4,5-Trifluorophenol ,98%3,4,5-TRIFLUOROPHENOL 99.5%3,4,5-Trifluorophenol, 97+%

Phenol,3,4,5-trifluoro-(9CI)SBB086569AKOS0050638423,4,5-Trifluorophenol, >=98.0%AC-3820CS-W013306FT64444AS-14505

Datenbank-Bezeichner

CAS: 99627-05-1
PubChem CID: 2777943
DTXSID: DTXSID00380718
UNII: 4ZDN5FRN89
EC Number: 436-120-9、619-451-5
Nikkaji: J432.240A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 108

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-55 °C
Siedepunkt: 177 °C · 177°C
Dichte: 1.629 g/cm3 · 1.629 g/cm3 (20℃)
Dampfdruck: 1.7 hPa · 1.7hPa at 25℃
Flammpunkt: 177 °C · 177°C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 104 g/l · 104g/l OECD Test Guideline 105
Aggregatzustand: Crystals or Low Melting Solid
pka: 8 · 8.00±0.23(Predicted)
Farbe: Colorless to pale yellow
Wasserlöslichkeit: 104 g/L · 104g/L at 20℃
BRN: 8830884 · 8830884
InChI: InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
InChIKey: ZRTWIJKGTUGZJY-UHFFFAOYSA-N
SMILES: C1(O)=CC(F)=C(F)C(F)=C1
LogP: 1.9 at · 1.9 at 20℃
CAS Datenbank: 99627 · 99627-05-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H301 (93.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (93.3%): Toxic if swallowed [Danger Acute toxicity, oral]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/4466

Hazard Classes and Categories · 2 Einträge

Acute Tox. 3 (93.8%)

Acute Tox. 3 (93.3%)

Sicherheitsdaten

wgk: 2
ridadr: UN 3261 8/PG 2
hs_code: 29081000
risk_code: 22-34-51/53-36/37/38-25
hazard_code: C,N,Xi,T
hazard_note: Irritant
safety_code: 26-36/37/39-45-60-36-61
hazard_class: 3
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 InhalationAquatic Chronic 2Eye Dam. 1Skin Corr. 1B