2,4,6-Triiodphenol

2,4,6-Triiodophenol

HCID 11862CAS 609-23-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Oc1c(I)cc(I)cc1I
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
Summenformel: C6H3I3O
Durchschnittliche Molmasse: 471,8 g/mol
Monoisotopische Masse: 471,73180872

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Triiodophenol
IUPAC: 2,4,6-triiodophenol
Lokaler Name: 2,4,6-Triiodphenol
Englischer Name: 2,4,6-Triiodophenol
Summenformel: C6H3I3O
Molmasse: 471.8

Namen und Synonyme

2,4,6-TRIIODOPHENOL609-23-4Phenol, 2,4,6-triiodo-DTXSID8022080NSC-25949RB2R81A7UDTXCID602080Bobel 24Bobel-242,4,6-TIPRefChem:442929210-186-7

Weitere Namen anzeigen

bobel242,4,6-Triiodopheno2,4,6-Triiodophenol 97%2,4,6-Triiodophenol >2,4,6-Triiodophenol, 98+%609-23-4--2,4,6-Triiodophenol2,4,6-Triiodophenol, 10 mM in DMSO

TRIIODOPHENOL2,4,6-Trijodfenol2,4,6-Trijodfenol [Czech]MFCD00002179CHEMBL81721SCHEMBL3381372,4,6-Triiodo-phenol(TIP)NSC2594

Datenbank-Bezeichner

CAS: 609-23-4
PubChem CID: 11862
DTXSID: DTXSID8022080
ChEMBL: CHEMBL81721
UNII: 9RB2R81A7U
EC Number: 210-186-7
Nikkaji: J50.179D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 108

Experimentelle und physikochemische Eigenschaften

LogP4.5

Collision Cross Section139.5 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8022080]

Physikochemische Eigenschaften

Schmelzpunkt: 157 · 157-159 °C (lit.)
Siedepunkt: 316.3 · 316.3±42.0 °C(Predicted)
Dichte: 2.8493 · 2.8493 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 250 mg/mL · DMSO : 250 mg/mL (529.89 mM; Need ultrasonic)
Aggregatzustand: Solid
pka: 6.47 · 6.47±0.23(Predicted)
Farbe: White to Light gray
Wasserlöslichkeit: Insoluble in water.
BRN: 2046861 · 2046861
InChI: 1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
SMILES: Oc1c(I)cc(I)cc1I
CAS Datenbank: 609 · 609-23-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4,6-Triiodophenol(609-23-4)
EPA chemische Informationen: 2 · Phenol, 2,4,6-triiodo- (609-23-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29081900
RTECS-Nr.: SN2800000
risk_code: 20/21/22-36/37/38-20/21
hazard_code: Xn,Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPhenol, 2,4,6-triiodo-: ACTIVE

Anwendungen

Verwenden2,4,6-Triiodophenol is used as an iodinated disinfection by product formed during chlorination of sewage effluents. It is also used as a potent thyroid disrupting chemical and to investigate deiodinase.