2-Methoxyphenylboronic acid

HCID 2733958CAS 5720-06-9

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Grundinformationen

Standard-SMILES: COc1ccccc1B(O)O
InChIKey: ROEQGIFOWRQYHD-UHFFFAOYSA-N
Summenformel: C7H9BO3
Durchschnittliche Molmasse: 151,96 g/mol
Monoisotopische Masse: 152,06447455

Namen und Bezeichner

Bevorzugter Name: 2-Methoxyphenylboronic acid
IUPAC: (2-methoxyphenyl)boronic acid
Englischer Name: 2-Methoxyphenylboronic acid
Summenformel: C7H9BO3
Molmasse: 151.96

Namen und Synonyme

2-Methoxyphenylboronic acid5720-06-9(2-methoxyphenyl)boranediolDTXSID40370057RefChem:474668DTXCID30321093611-481-7(2-methoxyphenyl)boronic Acid2-Methoxybenzeneboronic acidMFCD00236047o-Methoxyphenylboronic acido-methoxyphenyl boronic acid

Weitere Namen anzeigen

DK7660/9/20AKOS BRN-00142-BoronoanisoleRARECHEM AH PB 01812-Methoxyphenylborono-Anisylboronic acidElagolix Impurity 46

2-methoxyphenyl boronic acid2-methoxy-phenylboronic acid2-methoxyphenyl-boronic acid2-methoxy-phenyl-boronic acid[2-(methyloxy)phenyl]boronic acidNCGC00249463-012-Methoxylphenylboronic Acid (contains varying amounts of Anhydride)Boronic acid, (2-methoxyphenyl)-

Datenbank-Bezeichner

CAS: 5720-06-9
PubChem CID: 2733958
DTXSID: DTXSID40370057
ChEMBL: CHEMBL348732
EC Number: 611-481-7
Nikkaji: J331.438C

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 118

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-110 °C (lit.)
Siedepunkt: 319.3 · 319.3±44.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 8.55 · 8.55±0.58(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: Off-white
Wasserlöslichkeit: Insoluble in water.
BRN: 3030981 · 3030981
InChI: InChI=1S/C7H9BO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
InChIKey: ROEQGIFOWRQYHD-UHFFFAOYSA-N
SMILES: B(C1=CC=CC=C1OC)(O)O
CAS Datenbank: 5720 · 5720-06-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 13 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (15.4%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung2-Methoxyphenylboronic acid is an arylboronic acid. Arylboronic acids can be widely used as safe and environmentally friendly new aromatization reagents for scientific research and production of various fine chemicals containing aryl structures, such as pharmaceuticals, pesticides, and advanced materials. The reactions of arylboronic acids with halogenates play a pivotal role in today's drug synthesis, and such reactions were pioneered by Japanese scientists Suzuki's team, which won the Nobel Prize in Chemistry in 2010.