2,4,6-Triiodophenol (HCID 11862)

Names & identifiers

Preferred name: 2,4,6-Triiodophenol
IUPAC: 2,4,6-triiodophenol
English name: 2,4,6-Triiodophenol
Molecular formula: C6H3I3O
Molecular weight: 471.8

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

LogP4.5

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

Physicochemical properties

Melting point: 157 · 157-159 °C (lit.)
Boiling point: 316.3 · 316.3±42.0 °C(Predicted)
Density: 2.8493 · 2.8493 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 250 mg/mL · DMSO : 250 mg/mL (529.89 mM; Need ultrasonic)
form: Solid
pka: 6.47 · 6.47±0.23(Predicted)
color: White to Light gray
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
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 DataBase Reference: 609 · 609-23-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 RB2R81A7U · 9RB2R81A7U
NIST Chemistry Reference: 2 · 2,4,6-Triiodophenol(609-23-4)
EPA Substance Registry System: 2 · Phenol, 2,4,6-triiodo- (609-23-4)
UNSPSC Code: 41116107 · 41116107
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-20/21
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 2800000 · SN2800000
TSCA: TSCA listed
HS Code: 29081900 · 29081900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalEye · Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: SN2800000
hs_code: 29081900
risk_code: 20/21/22-36/37/38-20/21
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Applications

Uses2,4,6-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.

General Description2,4,6-Triiodophenol is iodinated disinfection byproduct formed during chlorination of sewage effluents. It is a potent thyroid hormone disrupting chemical.