4-(N,N-Dimethylsulphonamido)benzeneboronic acid

HCID 44119328

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Grundinformationen

CAS: 486422-59-7
Standard-SMILES: CN(C)S(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: VVUGXBSXXJTVDS-UHFFFAOYSA-N
Summenformel: C8H12BNO4S
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 229,05800926

Namen und Bezeichner

Bevorzugter Name: 4-(N,N-Dimethylsulphonamido)benzeneboronic acid
IUPAC: [4-(dimethylsulfamoyl)phenyl]boronic acid
Englischer Name: 4-(N,N-Dimethylsulphonamido)benzeneboronic acid
Summenformel: C8H12BNO4S
Molmasse: 229.06

Namen und Synonyme

4-(N,N-DIMETHYLSULPHONAMIDO)BENZENEBORONIC ACIDRefChem:516463692-889-2486422-59-74-(N,N-Dimethylsulfamoyl)phenylboronic acid[4-(dimethylsulfamoyl)phenyl]boronic acidN,N-DIMETHYL 4-BORONOBENZENESULFONAMIDEMFCD06659849(4-(N,N-dimethylsulfamoyl)phenyl)boronic acid{4-[(dimethylamino)sulfonyl]phenyl}boronic acid4-(N,N-Dimethylsulfamoyl)phenylboronicacidBoronic acid, [4-[(dimethylamino)sulfonyl]phenyl]-

Weitere Namen anzeigen

4-(N,N-Dimethylsulfamoyl)N,N-DIMETHYL 4-BORONOBENZENESULPHONAMIDE4-Borono-N,N-dimethylbenzenesulphonamide5-(N,N-dimethylsulfamoyl)phenylboronic acid4-(DiMethylsulfaMoyl)benzeneboronic acid, 95%4-[(DIMETHYLAMINO)SULFONYL]PHENYLBORONIC ACID"(DiMethylsulfaMoyl)benzeneboronic acid, 95% "

n,n-dimethyl-4-boronobenzenesulfonamideN, N-dimethyl-3-boronobenzenesulfonamide4-N,N-Dimethylsulfamoylphenylboronic acid4-N,N-DimeSCHEMBL1362814-(N,N-DIMETHYLSULFONAMIDOPHENYL)BORONIC ACIDDTXSID70657141VVUGXBSXXJTVDS-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 486422-59-7
PubChem CID: 44119328
DTXSID: DTXSID70657141
EC Number: 692-889-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 86,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 290

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-144
Siedepunkt: 410 · 410.0±55.0 °C(Predicted)
Dichte: 1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: solid
pka: 7.39 · 7.39±0.10(Predicted)
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.