(2,4-Dichlorophenyl)boronic acid

HCID 2734659

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Grundinformationen

CAS: 68716-47-2
Standard-SMILES: OB(O)c1ccc(Cl)cc1Cl
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
Summenformel: C6H5BCl2O2
Durchschnittliche Molmasse: 190,82 g/mol
Monoisotopische Masse: 189,97596516

Namen und Bezeichner

Bevorzugter Name: (2,4-Dichlorophenyl)boronic acid
IUPAC: (2,4-dichlorophenyl)boronic acid
Englischer Name: 2,4-Dichlorophenylboronic acid
Summenformel: C6H5BCl2O2
Molmasse: 190.82

Namen und Synonyme

(2,4-dichlorophenyl)boronic acidRefChem:394576674-975-12,4-Dichlorophenylboronic acid68716-47-22,4-Dichlorobenzeneboronic acid2,4-dichlorophenylbornic acidMFCD00013930(2,4-Dichlorophenyl)Boranediol2,4-Dichlorophenyl boronic acidCHEMBL207262,4-Dichlorobenzenboronic acid

Weitere Namen anzeigen

AKOS BRN-0144RARECHEM AH PB 00872,4-DichlorophenylboDichlorophenylboronic aci2,4-Dichlorophenylboronicaci2,4-Dicholorophenylboronic acid2,4-Dichlorobenzeneboronicacid,98%

2,4-dichloro phenyl boronic acidDTXSID70370429(2,4-dichlorophenyl) boronic acidNCGC00249521-03HY-32895SY014919D2494Boronic acid, B-(2,4-dichlorophenyl)-

Datenbank-Bezeichner

CAS: 68716-47-2
PubChem CID: 2734659
DTXSID: DTXSID70370429
ChEMBL: CHEMBL20726
EC Number: 674-975-1
Nikkaji: J418.613C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 134

Physikochemische Eigenschaften

Schmelzpunkt: 246 · 246-249 °C (lit.)
Siedepunkt: 331.3 · 331.3±52.0 °C(Predicted)
Dichte: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 8.1 · 8.10±0.58(Predicted)
Aggregatzustand: Powder
Farbe: White to off-white
BRN: 4983878 · 4983878
InChI: 1S/C6H5BCl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N
SMILES: OB(O)c1ccc(Cl)cc1Cl
CAS Datenbank: 68716 · 68716-47-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,4-Dichlorophenylboronic acid is used as reactant involved in: • Suzuki coupling reactions with alkynyl bromides or aniline / thiophenol • Selective hydroxylation to phenols4Reactant involved in synthesis of biologically active molecules including: • N-hydroxyindole-2-carboxylates for use as lactate dehydrogenase inhibitors • Non-ATP competitive MK2 inhibitors