(4-Fluoro-2-methoxyphenyl)boronic acid

HCID 2782672

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Grundinformationen

CAS: 179899-07-1
Standard-SMILES: COc1cc(F)ccc1B(O)O
InChIKey: ADJBXDCXYMCCAD-UHFFFAOYSA-N
Summenformel: C7H8BFO3
Durchschnittliche Molmasse: 169,95 g/mol
Monoisotopische Masse: 170,05505274

Namen und Bezeichner

Bevorzugter Name: (4-Fluoro-2-methoxyphenyl)boronic acid
IUPAC: (4-fluoro-2-methoxyphenyl)boronic acid
Englischer Name: 4-Fluoro-2-methoxyphenylboronic acid
Summenformel: C7H8BFO3
Molmasse: 169.95

Namen und Synonyme

(4-fluoro-2-methoxyphenyl)boronic acidRefChem:402813690-489-24-Fluoro-2-methoxyphenylboronic acid179899-07-12-Methoxy-4-fluorophenylboronic acid4-FLUORO-2-METHOXYBENZENEBORONIC ACIDMFCD03788423Boronic acid, B-(4-fluoro-2-methoxyphenyl)-Boronic acid, (4-fluoro-2-methoxyphenyl)-4-fluoro-2-methoxyphenyl boronic acidB-(4-Fluoro-2-methoxyphenyl)boronic acid

Weitere Namen anzeigen

AKOS BRN-02345-Fluoroanisole-2-boronic acid4-Fluoro-2-Methoxyphenylboroni4-FLUORO-2-FORMYLPHENYLBORONIC ACID4-fluoro-2-methoxyphenylboronic acid 98%BORONIC ACID,B-(4-FLUORO-2-METHOXYPHENYL)-

YX7R999XR8(4-fluoro-2-methoxy-phenyl)boronic Acid4-Fluoro-2-Methoxyphenyl-Boronic Acid4-Fluoro-2-methoxy phenyl boronic acidUNII-YX7R999XR8SCHEMBL520857SCHEMBL29550601DTXSID10382203

Datenbank-Bezeichner

CAS: 179899-07-1
PubChem CID: 2782672
DTXSID: DTXSID10382203
UNII: YX7R999XR8
EC Number: 690-489-2
Nikkaji: J3.445.366G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 145

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-136 °C (lit.)
Siedepunkt: 294.8 · 294.8±50.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.69 · 8.69±0.58(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
InChIKey: ADJBXDCXYMCCAD-UHFFFAOYSA-N
SMILES: B(C1=CC=C(F)C=C1OC)(O)O
CAS Datenbank: 179899 · 179899-07-1(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 5 reports by companies from 4 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: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36-60-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 2 Einträge

Verwendensuzuki reaction

VerwendenReactant involved in:Suzuki-Miyaura cross-coupling reactions for synthesis of heterobiarylsSuzuki and Still coupling for synthesis of antithrombotic drugsReactant / precursor used for the synthesis of biologically active molecules including:2-(4-pyridyl)thienopyridinones for use as GSK-3β inhibitorsArylheteroarylmethylamines as NR2B subtype of NMDA receptor antagonists with antidepressant activityBiphenylketones for use as dual modulators of inflammation and bone lossCB1 antagonists