3-Benzyloxy-phenylboronic acid

HCID 2734313CAS 156682-54-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: OB(O)c1cccc(OCc2ccccc2)c1
InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N
Summenformel: C13H13BO3
Durchschnittliche Molmasse: 228,05 g/mol
Monoisotopische Masse: 228,09577468

Namen und Bezeichner

Bevorzugter Name: 3-Benzyloxy-phenylboronic acid
IUPAC: (3-phenylmethoxyphenyl)boronic acid
Englischer Name: 3-Benzyloxybenzeneboronic acid
Summenformel: C13H13BO3
Molmasse: 228.05

Namen und Synonyme

3-Benzyloxyphenylboronic acid3-Benzyloxy-phenylboronic acidRefChem:498059674-523-3156682-54-13-Benzyloxybenzeneboronic Acid(3-(Benzyloxy)phenyl)boronic acid3-(Benzyloxy)phenylboronic acidMFCD02093063(3-phenylmethoxyphenyl)boronic Acid(3-benzyloxyphenyl)boronic acid[3-(benzyloxy)phenyl]boronic acid

Weitere Namen anzeigen

AKOS BRN-0080CAS:156682-54-13-Benzyloxyphenylboronic3-BENZYLOXYPHENYBORONIC ACID3-Benzyloxybenzeneboronicaci[(3-Boronophenoxy)methyl]benzene3-Phenylmethyloxyphenylboronic acid

M-BENZYLOXYPHENYLBORONIC ACIDBoronic acid, B-[3-(phenylmethoxy)phenyl]-3-(benzyloxy)phenyl boronic acidDTXSID90370204AS-24693-(Benzyloxy)phenylboronic acid, >=95%Boronic acid, [3-(phenylmethoxy)phenyl]-3-benzyloxy-benzeneb

Datenbank-Bezeichner

CAS: 156682-54-1
PubChem CID: 2734313
DTXSID: DTXSID90370204
EC Number: 674-523-3
Nikkaji: J2.079.583B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-130 °C (lit.)
Siedepunkt: 428.2 · 428.2±47.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
pka: 8.1 · 8.10±0.10(Predicted)
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to beige
BRN: 6808244 · 6808244
InChI: 1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
InChIKey: WIJNYNBSPQMJGO-UHFFFAOYSA-N
SMILES: OB(O)c1cccc(OCc2ccccc2)c1
CAS Datenbank: 156682 · 156682-54-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): 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 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 (11.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 37/39-26-36-26/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:• ;Microwave Suzuki-Miyaura coupling1• ;Preparation of palladium-based fluoride-derived electrophilic fluorination reagent for PET imaging agents2• ;Synthesis of substituted isoindolines via palladium-catalyzed cascade reaction3• ;Ruthenium-catalyzed hydrogenation4• ;Suzuki coupling reactions5