2-Acetylphenylboronic acid

HCID 2734309CAS 308103-40-4

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Grundinformationen

Standard-SMILES: CC(=O)c1ccccc1B(O)O
InChIKey: ZKAOVABYLXQUTI-UHFFFAOYSA-N
Summenformel: C8H9BO3
Durchschnittliche Molmasse: 163,97 g/mol
Monoisotopische Masse: 164,06447455

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Acetylphenylboronic acid
IUPAC: (2-acetylphenyl)boronic acid
Englischer Name: 2-Acetylphenylboronic acid
Summenformel: C8H9BO3
Molmasse: 163.97

Namen und Synonyme

2-Acetylphenylboronic acid308103-40-4DTXSID50370200RefChem:85004DTXCID90321236608-542-5(2-acetylphenyl)boronic AcidMFCD013212632-ACETYLBENZENEBORONIC ACIDBORONIC ACID, (2-ACETYLPHENYL)-Boronic acid, B-(2-acetylphenyl)-2-acetylphenylboronicacid

Weitere Namen anzeigen

AKOS BRN-0165CAS:308103-40-4TIMTEC-BB SBB000148RARECHEM AH PB 01612-Acetylphenylboronic2'-Boronoacetophenone2 -A CETYLBENZENEBORONIC2-Acetylbenzenboronicacid

2-acetyl-phenylboronic acid2-acetylphenyl boronic aci2-acetylphenyl boronic acid2-acetyl phenyl boronic acid2-acetyl-phenyl-boronic acidSCHEMBL519802SCHEMBL29469063ALBB-019202

Datenbank-Bezeichner

CAS: 308103-40-4
PubChem CID: 2734309
DTXSID: DTXSID50370200
EC Number: 608-542-5
Nikkaji: J1.983.808K

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 170 °C · 170 °C (dec.) (lit.)
Siedepunkt: 349.9 · 349.9±44.0 °C(Predicted)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 8.2 · 8.20±0.58(Predicted)
Aggregatzustand: Powder or Chunks
Farbe: Yellow
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
InChIKey: ZKAOVABYLXQUTI-UHFFFAOYSA-N
SMILES: CC(=O)c1ccccc1B(O)O
CAS Datenbank: 308103 · 308103-40-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Acetylphenylboronic acid is a reactant used for a variety of coupling reactions, as well as synthesis and hydroxy masking, Suzuki-Miyaura cross-coupling reactions, rhodium-catalyzed annulation of ynamides, transient masking of hydroxy groups, cationic palladium complex-catalyzed diastereoselective tandem annulation, hydrogen peroxide mediated formation of heteroaryl ethers and copper-catalyzed transmetalation and homocoupling.