1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)

HCID 2773302CAS 213318-44-6

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21
InChIKey: SVIBPSNFXYUOFT-UHFFFAOYSA-N
Summenformel: C13H16BNO4
Durchschnittliche Molmasse: 261,08 g/mol
Monoisotopische Masse: 261,11723839

Namen und Bezeichner

Bevorzugter Name: 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
IUPAC: [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Englischer Name: N-Boc-indole-2-boronic acid
Summenformel: C13H16BNO4
Molmasse: 261.08

Namen und Synonyme

1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)RefChem:428705681-628-8N-Boc-indole-2-boronic acid213318-44-61-Boc-indole-2-boronic acid1-(tert-butoxycarbonyl)indole-2-boronic acid(1-(TERT-BUTOXYCARBONYL)-1H-INDOL-2-YL)BORONIC ACID1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid1-N-BOC-indole-2-boronic acidMFCD02093045{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid

Weitere Namen anzeigen

1-Boc-indoLAKOS BRN-0155e-2-boronic acidCBI-BB ZERO/004903N-Boc-indole-2-boronicaci1-BOC-2-INDOLEBORONIC ACID1-Boc-indol-2-boronic acid1-BOC-1H-INDOLE-2-BORONIC ACID

1-(TERT-BUTOXYCARBONYL)-1H-INDOL-2-YL-2-BORONIC ACID[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid(1-tert-butoxycarbonylindol-2-yl)boronic acidN-tert-butoxycarbonylindole-2-boronic acidN-tert-butyloxycarbonylindole-2-boronic Acid1-(tert-Butoxycarbonyl)-indole-2-boronic acid[1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acidN-Boc-indole-2-boronicacid

Datenbank-Bezeichner

CAS: 213318-44-6
PubChem CID: 2773302
DTXSID: DTXSID20378354
EC Number: 681-628-8
Nikkaji: J991.620B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 71,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 342

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-94 °C 85-90 °C (lit.)
Siedepunkt: 443.5 · 443.5±55.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
pka: 8.12 · 8.12±0.30(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
BRN: 8148683 · 8148683
InChI: 1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3
InChIKey: SVIBPSNFXYUOFT-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)n1c(cc2ccccc12)B(O)O
CAS Datenbank: 213318 · 213318-44-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (14.3%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Sol. 2 (14.3%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: IrritantKeep Cold
safety_code: 22-24/25-37/39-26
hazard_class: IRRITANT
Speicherklasse: 4.1B - Flammable solid hazardous materials
Hazard Classifications: Flam. Sol. 2

Chemie und Industrie

Anwendungen

VerwendenReactant involved in: Suzuki-Miyaura cross-coupling reactionsCopper-catalyzed trifluoromethylationPalladium-catalyzed benzylationHomocoupling reactions