(3-((Tert-butoxy)carbonyl)phenyl)boronic acid

HCID 2773299CAS 220210-56-0

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChIKey: HVJDVHCPCSZDSR-UHFFFAOYSA-N
Summenformel: C11H15BO4
Durchschnittliche Molmasse: 222,05 g/mol
Monoisotopische Masse: 222,10633936

Namen und Bezeichner

Bevorzugter Name: (3-((Tert-butoxy)carbonyl)phenyl)boronic acid
IUPAC: [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
Englischer Name: 3-tert-Butoxycarbonylphenylboronic acid
Summenformel: C11H15BO4
Molmasse: 222.05

Namen und Synonyme

{3-[(tert-butoxy)carbonyl]phenyl}boronic acid(3-((Tert-butoxy)carbonyl)phenyl)boronic acidRefChem:399462691-957-9220210-56-03-tert-Butoxycarbonylphenylboronic acid3-(tert-butoxycarbonyl)phenylboronic acid3-(t-Butoxycarbonyl)phenylboronic acid(3-(tert-Butoxycarbonyl)phenyl)boronic acidMFCD016308553-(tert-Butoxycarbonyl)benzeneboronic acid[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic Acid

Weitere Namen anzeigen

B2006G1T-BUTYL 3-BORONOBENZOATE3-tert-Butoxycarbonylphenyl3-(Tert-Butoxycarbonyl)Phenylb1-(tert-Butyl) 3-boronobenzoate1-(1,1-Dimethylethyl) 3-boronobenzoate3-(T-BUTOXYCARBONYL)PHENYLBORBONIC ACID

(3-tert-butoxycarbonylphenyl)boronic acidAB093213-tert-Butoxycarbonylbenzeneboronic acid3-(tertbutoxycarbonyl)-phenylboronic acidAS-15071tert-Butyl 3-boronobenzoate3-(tert-Butoxycarbonyl)-phenylboronic acid3-(tert-butoxycarbonyl)phenyl-boronic acid

Datenbank-Bezeichner

CAS: 220210-56-0
PubChem CID: 2773299
DTXSID: DTXSID40378351
EC Number: 691-957-9
Nikkaji: J3.470.109A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 247

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-102°C
Siedepunkt: 375 · 375.0±44.0 °C(Predicted)
Dichte: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 7.72 · 7.72±0.10(Predicted)
Farbe: White to Almost white
CAS Datenbank: 220210 · 220210-56-0(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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29319000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-60-37

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischeThe 10L glass reactor is equipped with mechanical stirring, thermometer and constant pressure dropping funnel. Under nitrogen protection, add 3 moles of raw material m-carboxybenzene boric acid and 4kg tetrahydrofuran. Add 4.5 moles of thionyl chloride dropwise under reflux and stirring, react for 4 hours, cool to 0-5°C, add 7.5 moles of potassium tert-butoxide in batches, continue stirring for 1 hour after the addition, add 2kg of water, and acidify with acetic acid. Let sit and let the liquid separate. The organic phase was concentrated to obtain a crude product, which was recrystallized by adding 2 kg of petroleum ether to obtain a solid product, 3-tert-Butoxycarbonylphenylboronic acid, with a purity of 98% and a molar yield of 95%.