4-Iodo-2-methylphenol

HCID 143713CAS 60577-30-2

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Grundinformationen

Standard-SMILES: Cc1cc(I)ccc1O
InChIKey: WSBDSSKIWDFOBQ-UHFFFAOYSA-N
Summenformel: C7H7IO
Durchschnittliche Molmasse: 234,03 g/mol
Monoisotopische Masse: 233,95416284

Namen und Bezeichner

Bevorzugter Name: 4-Iodo-2-methylphenol
IUPAC: 4-iodo-2-methylphenol
Englischer Name: 4-Iodo-2-methylphenol
Summenformel: C7H7IO
Molmasse: 234.03

Namen und Synonyme

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

Weitere Namen anzeigen

NISTC605773024-iodine-2-cresol4-Iodo-2-Methylphenol 97%

AS-57472SY041794CS-0130295D701292-methyl-4-iodophenol4-iodo-2-cresol2-methyl-4-iodopFT-0640703

Datenbank-Bezeichner

CAS: 60577-30-2
PubChem CID: 143713
DTXSID: DTXSID00209379
EC Number: 628-288-9
Nikkaji: J338.585J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 94,9

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-68 °C(lit.)
Siedepunkt: 105 · 105-110 °C2 mm Hg(lit.)
Dichte: 1.7904 · 1.7904 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 9.7 · 9.70±0.18(Predicted)
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-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.