2,4,6-Triiodophenol
Basic information
- CAS
609-23-4- Standard SMILES
Oc1c(I)cc(I)cc1I- InChIKey
VAPDZNUFNKUROY-UHFFFAOYSA-N- Molecular formula
- C6H3I3O
- Average molar mass
- 471.8 g/mol
- Monoisotopic mass
- 471.7318
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 Ų
- 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 Ų [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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Downstream products
Related reactions
94 records
Compound notes
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