3-Acetylphenylboronic acid

HCID 2734310

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Grundinformationen

CAS: 204841-19-0
Standard-SMILES: CC(=O)c1cccc(B(O)O)c1
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
Summenformel: C8H9BO3
Durchschnittliche Molmasse: 163,97 g/mol
Monoisotopische Masse: 164,06447455

Überblick

3-acetylphenylboronic acid is a member of the class of boronic acids that is phenylboronic acid substituted by an acetyl group at position 3. It is a member of boronic acids and an aromatic ketone. It is functionally related to a phenylboronic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Acetylphenylboronic acid
IUPAC: (3-acetylphenyl)boronic acid
Englischer Name: 3-Acetylphenylboronic acid
Summenformel: C8H9BO3
Molmasse: 163.97

Namen und Synonyme

3-Acetylphenylboronic acid204841-19-0(3-acetylphenyl)boronic Acid(3-ethanoylphenyl)boronic acidCHEBI:86552SJGGDZCTGBKBCK-UHFFFAOYSA-DTXSID10370201RefChem:92829DTXCID50321237629-232-6InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H33-Acetylbenzeneboronic Acid

Weitere Namen anzeigen

AKOS BRN-0025TIMTEC-BB SBB000147RARECHEM AH PB 0163-Boronoacetophenone3-Boronoacetophenone3-AcetylphenylboroniM-ACETYLPHENYLBORONIC ACID(3-acetylphenyl)boronicaciACETOPHENONE-3-BORONIC ACID

3-AcetylphenylboronicacidMFCD01074678Boronic acid, B-(3-acetylphenyl)-3-acetyl-phenylboronic acid3-acetylphenyl boronic acid3-acetylphenyl-boronic acid3-acetyl-phenyl boronic acid3-Acetylphenylboronic acid, 97%

Datenbank-Bezeichner

CAS: 204841-19-0
PubChem CID: 2734310
DTXSID: DTXSID10370201
ChEBI: CHEBI:86552
EC Number: 629-232-6
Nikkaji: J1.349.723K

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: 204 · 204-208 °C(lit.)
Siedepunkt: 364 · 364.0±44.0 °C(Predicted)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly)
pka: 7.74 · 7.74±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light yellow
BRN: 8255673 · 8255673
InChI: 1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
InChIKey: SJGGDZCTGBKBCK-UHFFFAOYSA-N
SMILES: CC(=O)c1cccc(c1)B(O)O
CAS Datenbank: 204841 · 204841-19-0(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 47 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 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
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

Verwenden3-Acetylphenylboronic acid can be used as a substrate:In the synthesis of symmetric biaryls via oxidative dimerization using a palladium catalyst and water as a solvent.In the synthesis of aryl fluorides through electrophilic fluorination reaction using acetyl hypofluorite.In the coupling reactions of organoboranes with olefins using molecular oxygen and palladium catalyst.