4-(Methanesulfonyl)phenylboronic acid

HCID 2734364

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Grundinformationen

CAS: 149104-88-1
Standard-SMILES: CS(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N
Summenformel: C7H9BO4S
Durchschnittliche Molmasse: 200,02 g/mol
Monoisotopische Masse: 200,03146017

Namen und Bezeichner

Bevorzugter Name: 4-(Methanesulfonyl)phenylboronic acid
IUPAC: (4-methylsulfonylphenyl)boronic acid
Englischer Name: 4-(Methylsulfonyl)phenylboronic acid
Summenformel: C7H9BO4S
Molmasse: 200.02

Namen und Synonyme

4-(Methanesulfonyl)phenylboronic acidRefChem:516235677-559-8149104-88-14-(Methylsulfonyl)phenylboronic acid(4-(methylsulfonyl)phenyl)boronic acid4-Methylsulfonylphenylboronic acid(4-methylsulfonylphenyl)boronic Acid4-(Methanesulfonyl)benzeneboronic Acid(4-methanesulfonylphenyl)boronic acidMFCD016308204-phenyl sulfone acid

Weitere Namen anzeigen

AKOS BRN-01474-(MethanesuLRARECHEM AH PB 00734-Boronophenylmethylsulfone4-(Methylsulfonyl)Phenylboroni4-Boronophenyl methyl sulphone4-methylfulfonylphenylboronic acid4-Methansulfonylphenylboronic acid(4-methanesulfonylphenyl)boranediol4-METHYLSULPHONYLPHENYLBORONIC ACID

4-methylsulfonyl phenylboronic acidBORONIC ACID, B-[4-(METHYLSULFONYL)PHENYL]-CHEMBL40843484-methylsulfonyl-phenyl boronic acid[4-(methylsulfonyl)phenyl]boronic acid[4-(methylsulfonyl)phenyl]-boronic acidAC-24825SY018061

Datenbank-Bezeichner

CAS: 149104-88-1
PubChem CID: 2734364
DTXSID: DTXSID40370254
ChEMBL: CHEMBL4084348
EC Number: 677-559-8
Nikkaji: J2.058.405J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 83 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Schmelzpunkt: 275 · 275-277 °C
Siedepunkt: 445.5 · 445.5±51.0 °C(Predicted)
Dichte: 1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 7.22 · 7.22±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Off-white
InChI: 1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c1ccc(cc1)B(O)O
CAS Datenbank: 149104 · 149104-88-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (2 of 12) of reports.

Warning

H315 (83.3%): 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 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-(Methylsulfonyl)phenylboronic Acid is a heteroaryl boronic acid that was tested for their in vitro hormone-sensitive lipase inhibitory properties.