5-Indolylboronic acid

HCID 2734361

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Grundinformationen

CAS: 144104-59-6
Standard-SMILES: OB(O)c1ccc2[nH]ccc2c1
InChIKey: VHADYSUJZAPXOW-UHFFFAOYSA-N
Summenformel: C8H8BNO2
Durchschnittliche Molmasse: 160,97 g/mol
Monoisotopische Masse: 161,0648089

Namen und Bezeichner

Bevorzugter Name: 5-Indolylboronic acid
IUPAC: 1H-indol-5-ylboronic acid
Englischer Name: 5-Indolylboronic acid
Summenformel: C8H8BNO2
Molmasse: 160.97

Namen und Synonyme

5-Indolylboronic acidRefChem:536282627-180-9144104-59-6Indole-5-boronic acid(1H-indol-5-yl)boronic acid1H-indol-5-ylboronic Acid1h-indole-5-boronic acid5-indolboronic acidMFCD013190135-indolyl boronic acidBORONIC ACID, B-1H-INDOL-5-YL-

Weitere Namen anzeigen

AKOS BRN-01205-Indolylboronic5-Borono-1H-indoleRARECHEM AH PB 01585-Indole Boric Acid5-INDOYLBORONIC ACID5-Indolyboronic acid5-INDOLEBORONIC ACID

CHEMBL3424605-1H-indole boronic acid1~{H}-indol-5-ylboronic acid1H-INDOL-5-YL-5-BORONIC ACIDBoronic acid, 1H-indol-5-yl-Indole-5-boronic acid, 5-Indoleboronic acid, 666467_ALDRICH, I3820G1, ST5405994, TL8000968, 144104-59-6indol-5-boronic acidindole 5-boronic acid

Datenbank-Bezeichner

CAS: 144104-59-6
PubChem CID: 2734361
DTXSID: DTXSID60370251
ChEMBL: CHEMBL342460
EC Number: 627-180-9
Nikkaji: J979.444A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 56,3 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-175 °C
Siedepunkt: 433.2 · 433.2±37.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.91 · 8.91±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
InChI: 1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H
InChIKey: VHADYSUJZAPXOW-UHFFFAOYSA-N
SMILES: OB(O)c1ccc2[nH]ccc2c1
CAS Datenbank: 144104 · 144104-59-6(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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-21/22
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39
hazard_class: IRRITANT, KEEP COLD
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenIndole-5-boronic acid is a useful reagent for palladium and copper catalyzed oxidative cross-coupling of mercaptoacetylenes and arylboronic acids. A reagent used in the synthesis of other biologically active molecules.