(4-(Methylsulfinyl)phenyl)boronic acid

HCID 2773531CAS 166386-48-7

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Grundinformationen

Standard-SMILES: CS(=O)c1ccc(B(O)O)cc1
InChIKey: YOTGALZTDVXUKZ-UHFFFAOYSA-N
Summenformel: C7H9BO3S
Durchschnittliche Molmasse: 184,03 g/mol
Monoisotopische Masse: 184,0365455

Namen und Bezeichner

Bevorzugter Name: (4-(Methylsulfinyl)phenyl)boronic acid
IUPAC: (4-methylsulfinylphenyl)boronic acid
Englischer Name: 4-(Methanesulfinyl)benzeneboronic acid
Summenformel: C7H9BO3S
Molmasse: 184.02

Namen und Synonyme

166386-48-7(4-(Methylsulfinyl)phenyl)boronic acid4-(Methanesulfinyl)benzeneboronic acid(4-methylsulfinylphenyl)boronic Acid4-(methylsulfinyl)phenylboronic acid(4-methanesulfinylphenyl)boronic acid4-(Methylsulfinylphenyl)boronic acidMFCD020930714-Methylsulfinylphenylboronic acidBoronic acid, B-[4-(methylsulfinyl)phenyl]-4-(Methylsulphinyl)benzeneboronic acidBoronic acid, [4-(methylsulfinyl)phenyl]-

Weitere Namen anzeigen

AKOS BRN-03264-Boronophenylmethylsulfoxide4-Methylsufinylphenylboronic acid4-METHANESULPHINYLPHENYLBORONIC ACID4-(METHYLSULPHINYL)PHENYLBORONIC ACID4-(Methanesulfinyl)phenylboronic acid4-(METHANESULPHINYL)BENZENEBORONIC ACID

(4-methanesulfinylpSCHEMBL387447DTXSID60378530YOTGALZTDVXUKZ-UHFFFAOYSA-N4-Methylsulfinylbenzene boronic acid(4-(Methylsulfinyl)phenyl)boronicacid4-(methylsulfinyl)phenyl boronic acid4-Methylsulfinyl benzene boronic acid

Datenbank-Bezeichner

CAS: 166386-48-7
PubChem CID: 2773531
DTXSID: DTXSID60378530
EC Number: 681-350-7
Nikkaji: J2.965.444A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 76,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-180°C
Siedepunkt: 416.8 · 416.8±47.0 °C(Predicted)
Dichte: 1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 7.72 · 7.72±0.10(Predicted)
CAS Datenbank: 166386 · 166386-48-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 4 reports by companies from 1 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.