Basic information
- CAS
60577-30-2- Standard SMILES
Cc1cc(I)ccc1O- InChIKey
WSBDSSKIWDFOBQ-UHFFFAOYSA-N- Molecular formula
- C7H7IO
- Average molar mass
- 234.03 g/mol
- Monoisotopic mass
- 233.95416284
Names & identifiers
- Preferred name
- 4-Iodo-2-methylphenol
- IUPAC
- 4-iodo-2-methylphenol
- English name
- 4-Iodo-2-methylphenol
- Molecular formula
- C7H7IO
- Molecular weight
- 234.03
Names & synonyms
4-Iodo-2-methylphenolRefChem:524182628-288-960577-30-2Phenol, 4-iodo-2-methyl-4-Iodo-o-cresolMFCD000750924-iodo-2-methyl-phenol2-hydroxy-5-iodotoluenePhenol, 2-methyl-4-iodoSCHEMBL172779AKOS005259802
Show more names
NISTC605773024-iodine-2-cresol4-Iodo-2-Methylphenol 97%
AS-57472SY041794CS-0130295D701292-methyl-4-iodophenol4-iodo-2-cresol2-methyl-4-iodopFT-0640703
Database identifiers
- CAS
60577-30-2- PubChem CID
- 143713
- DTXSID
DTXSID00209379- EC Number
- 628-288-9
- Nikkaji
- J338.585J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Physicochemical properties
- Melting point
- 67 · 67-68 °C(lit.)
- Boiling point
- 105 · 105-110 °C2 mm Hg(lit.)
- Density
- 1.7904 · 1.7904 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 9.7 · 9.70±0.18(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- 1S/C7H7IO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
- InChIKey
- WSBDSSKIWDFOBQ-UHFFFAOYSA-N
- SMILES
- Cc1cc(I)ccc1O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Iodo-2-methylphenol was used as starting reagent in the synthesis of an agonist for the peroxisome proliferator-activated receptor δ (PPARδ) GW501516, a potential antiobesity drug.
General Description4-Iodo-2-methylphenol was prepared by direct iodination of 2-methylphenol in aqueous alcohol solvents by the action of a reagent prepared in situ from sodium hypochlorite and sodium iodide.
Upstream & downstream products
Upstream raw materials
Suppliers64 total
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Related reactions
38 records
Compound notes
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