4-(Isopropylsulphonyl)benzeneboronic acid

HCID 44119327

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Grundinformationen

CAS: 850567-98-5
Standard-SMILES: CC(C)S(=O)(=O)c1ccc(B(O)O)cc1
InChIKey: IGJLXIUSOMMUIV-UHFFFAOYSA-N
Summenformel: C9H13BO4S
Durchschnittliche Molmasse: 228,08 g/mol
Monoisotopische Masse: 228,0627602

Namen und Bezeichner

Bevorzugter Name: 4-(Isopropylsulphonyl)benzeneboronic acid
IUPAC: (4-propan-2-ylsulfonylphenyl)boronic acid
Englischer Name: 4-(ISOPROPYLSULFONYLPHENYL)BORONIC ACID
Summenformel: C9H13BO4S
Molmasse: 228.07

Namen und Synonyme

4-(Isopropylsulphonyl)benzeneboronic acidRefChem:516224690-464-6850567-98-5(4-(Isopropylsulfonyl)phenyl)boronic acid4-(ISOPROPYLSULFONYLPHENYL)BORONIC ACID4-(isopropylsulfonyl)phenylboronic acid4-ISOPROPYLSULFONYLBENZENEBORONIC ACID4-ISOPROPYLSULFONYLPHENYLBORONIC ACIDMFCD06659866(4-propan-2-ylsulfonylphenyl)boronic acidC9H13BO4S

Weitere Namen anzeigen

Boronic acid, B-[4-[(1-Me...4-(Isopropylsulfonylphenyl)bor4-Isopropylsulfonylbenzeneboronic acid, 97%4-(Isopropylsulphonyl)benzeneboronic acid 97%4-(Isopropylsulphonyl)benzeneboronic acid 97+%[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acid

boronic acid, b-[4-[(1-methylethyl)sulfonyl]phenyl]-(4-isopropylsulfonylphenyl)boronic acidB-[4-[(1-Methylethyl)sulfonyl]phenyl]boronic acidAKOS015890309AB26505[4-(propane-2-sulfonyl)phenyl]boronic acid4-Boronophenyl isopropyl sulphone4-(Isopropylsulphon

Datenbank-Bezeichner

CAS: 850567-98-5
PubChem CID: 44119327
DTXSID: DTXSID10657140
EC Number: 690-464-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 83 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 286

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128
Siedepunkt: 443.1 · 443.1±51.0 °C(Predicted)
Dichte: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 7.72 · 7.72±0.16(Predicted)
Farbe: white

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 2 reports by companies from 2 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.