4-(Methylsulfonyl)phenol

HCID 123350CAS 14763-60-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CS(=O)(=O)c1ccc(O)cc1
InChIKey: KECCFSZFXLAGJS-UHFFFAOYSA-N
Summenformel: C7H8O3S
Durchschnittliche Molmasse: 172,2 g/mol
Monoisotopische Masse: 172,01941529

Namen und Bezeichner

Bevorzugter Name: 4-(Methylsulfonyl)phenol
IUPAC: 4-methylsulfonylphenol
Englischer Name: 4-(Methylsulfonyl)phenol
Summenformel: C7H8O3S
Molmasse: 172.2

Namen und Synonyme

4-(Methylsulfonyl)phenol4-Hydroxyphenyl methyl sulfonePhenol, p-(methylsulfonyl)-p-(Methylsulfonyl)phenolp-Hydroxyphenyl methyl sulfone4-(methanesulfonyl)phenolUNII-F7BIF7ZQJ9F7BIF7ZQJ9P-(METHANESULFONYL)PHENOLDTXSID80163763BENZENE,1-HYDROXY,4-METHYLSULFONYL (PHENOL,4-METHYLSULFONYL)RefChem:97500

Weitere Namen anzeigen

4-METHYLSULPHONYLPHENOL4-Mesylphenol4-Methylsulfonylphenp-Methylsulphonylphenol4-(methylsulfonyl)-phenop-(methylsulfonyl)-pheno

DTXCID6086254632-596-9InChI=1/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H14763-60-14-methylsulfonylphenolphenol, 4-(methylsulfonyl)-4-methanesulfonylphenol4-Methanesulfonyl-phenol

Datenbank-Bezeichner

CAS: 14763-60-1
PubChem CID: 123350
DTXSID: DTXSID80163763
ChEMBL: CHEMBL66861
UNII: F7BIF7ZQJ9
EC Number: 632-596-9
Nikkaji: J135.917G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 62,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-95 °C
Siedepunkt: 272.52 °C · 272.52°C (rough estimate)
Dichte: 1.3692 · 1.3692 (rough estimate)
Brechungsindex: 1.5151 · 1.5151 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Powder
pka: 1 · pK1:7.83 (25°C)
Farbe: Tan to pink-brown
Wasserlöslichkeit: slight
BRN: 1866322 · 1866322
LogP: 0.886 · 0.886 (est)
CAS Datenbank: 14763 · 14763-60-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(Methylsulfonyl)phenol(14763-60-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (14.9%)；Eye Irrit. 2 (100%)；STOT SE 3 (14.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
risk_code: 36
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-26

Chemie und Industrie

Anwendungen

Verwenden4-(Methylsulfonyl)phenol is a reagent in the synthesis of pyrazolo[3,4-d]pyrimidine derivatives as GPR119 agonists. Also a reagent in the synthesis of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators.