1H-Indole-4-boronic acid, pinacol ester

HCID 11322471

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Grundinformationen

CAS: 388116-27-6
Standard-SMILES: CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C
InChIKey: QDCIXBBEUHMLDN-UHFFFAOYSA-N
Summenformel: C14H18BNO2
Durchschnittliche Molmasse: 243,11 g/mol
Monoisotopische Masse: 243,14305922

Namen und Bezeichner

Bevorzugter Name: 1H-Indole-4-boronic acid, pinacol ester
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
Englischer Name: Indole-4-boronic acid pinacol ester
Summenformel: C14H18BNO2
Molmasse: 243.11

Namen und Synonyme

1H-Indole-4-boronic acid, pinacol esterRefChem:438743695-961-1388116-27-6Indole-4-boronic acid pinacol ester4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indoleMFCD08689896Indole-4-boronic acid, pinacol ester1H-INDOLE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-DTXSID20462343AKOS000283818

Weitere Namen anzeigen

Indole-4-boronic acid pin...Indole-4-boronicacid,pinacolesterIndole-4-boronic acid picol ester1H-indol-4-ylboronic acid pinacol5-(4 4 5 5-TETRAMETHYL-1 3 2-DIOXABOROL&Indole-4-boronic acid pinacol ester, 97+%REF DUPL: Indole-4-boronic acid pinacol ester

4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl) 1H-indole4-(4,4,5,5-tetramethyl(1,3,2]dioxaborolan-2-yl)-1H-indole4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-1H-indole(1H-INDOL-4-YL)BORONIC ACID PINACOL ESTERSCHEMBL476853SCHEMBL293747264-indole boronic acid pinacol esterRB2036

Datenbank-Bezeichner

CAS: 388116-27-6
PubChem CID: 11322471
DTXSID: DTXSID20462343
EC Number: 695-961-1
Nikkaji: J1.635.712J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 34,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 316

Physikochemische Eigenschaften

Schmelzpunkt: 120 · 120-125 °C(lit.)
Siedepunkt: 396 · 396.0±15.0 °C(Predicted)
Dichte: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 16.83 · 16.83±0.30(Predicted)
InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h5-9,16H,1-4H3
InChIKey: QDCIXBBEUHMLDN-UHFFFAOYSA-N
SMILES: N1C2=C(C(B3OC(C)(C)C(C)(C)O3)=CC=C2)C=C1

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.