(1-Benzothiophen-3-yl)boronic acid

HCID 2776344

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Grundinformationen

CAS: 113893-08-6
Standard-SMILES: OB(O)c1csc2ccccc12
InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
Summenformel: C8H7BO2S
Durchschnittliche Molmasse: 178,02 g/mol
Monoisotopische Masse: 178,0259808

Namen und Bezeichner

Bevorzugter Name: (1-Benzothiophen-3-yl)boronic acid
IUPAC: 1-benzothiophen-3-ylboronic acid
Englischer Name: Benzothiophene-3-boronic acid
Summenformel: C8H7BO2S
Molmasse: 178.02

Namen und Synonyme

(1-benzothiophen-3-yl)boronic acidRefChem:392028808-005-7113893-08-6Benzothiophene-3-boronic acidbenzo[b]thiophen-3-ylboronic acid1-benzothiophen-3-ylboronic acidBenzo[b]thien-3-ylboronic acidBenzo[b]thiophene-3-boronic acidBoronic acid, B-benzo[b]thien-3-yl-Thianaphthene-3-boronic acidMFCD01114669

Weitere Namen anzeigen

AKOS BRN-0283Benzo[b]thien-3-yLASDI-INTER 500027787Thianaphthen-3-ylboronic acidBenzo[b]thiophen-3-ylboronicaciBenzothiophene-3-ylboronic acid

Benzothiophen-3-ylboronic Acid1-BENZOTHIEN-3-YLBORONIC ACIDBenzothiophene-3- boronic acidCHEMBL342173Boronic acid, benzo[b]thien-3-yl-1-Benzothiophene-3-boronic acidSCHEMBL9024benzo[b]thiophene3-boronic acid

Datenbank-Bezeichner

CAS: 113893-08-6
PubChem CID: 2776344
DTXSID: DTXSID30380004
ChEMBL: CHEMBL342173
EC Number: 808-005-7
Nikkaji: J1.800.109H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Schmelzpunkt: 225 · 225-230 °C(lit.)
Siedepunkt: 390.2 · 390.2±34.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: powder to crystal
pka: 8.29 · 8.29±0.30(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
InChIKey: QVANIYYVZZLQJP-UHFFFAOYSA-N
SMILES: B(C1=CSC2=CC=CC=C21)(O)O
CAS Datenbank: 113893 · 113893-08-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBenzo[b]thien-3-ylboronic acid can be used:To prepare thienyl substitutedpyrimidine derivatives as potent antimycobacterialcompounds.To prepare 3-O-protected 17-heteroaryl-3-hydroxyestra-1,3,5,16-tetraene-16-carbaldehyde, which in turn is used for the synthesis of heteroarenes-annelated estranes.As a substrate in the study of metal-free coupling reactions of allylic alcohols with heteroaryl boronic acids.As a starting material for the preparation of thienyl based quinoline and pyridine ligands, which are further used to synthesize platinum complexes.