Thiophene-3-boronic acid

HCID 581760CAS 6165-69-1

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Grundinformationen

Standard-SMILES: OB(O)c1ccsc1
InChIKey: QNMBSXGYAQZCTN-UHFFFAOYSA-N
Summenformel: C4H5BO2S
Durchschnittliche Molmasse: 127,96 g/mol
Monoisotopische Masse: 128,0103308

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Thiophene-3-boronic acid
IUPAC: thiophen-3-ylboronic acid
Englischer Name: 3-Thiopheneboronic acid
Summenformel: C4H5BO2S
Molmasse: 127.96

Namen und Synonyme

Thiophene-3-boronic acidRefChem:4084953-Thiopheneboronic acid6165-69-13-Thienylboronic acidthiophen-3-ylboronic acid(thiophen-3-yl)boronic acidMFCD00151851Boronic acid, 3-thienyl-thiopen-3-boronic acid3-Thienyl boronic acid3-thiophene boronic acid

Weitere Namen anzeigen

AKOS BRN-00473-thienoborate3-BoronothiopheneTIMTEC-BB SBB004244RARECHEM AH PB 02323-Thiopheneboronica3-ThiopheneBoricAcid

thiophene 3-boronic acidthiophen-3-yl boronic acidSCHEMBL42265CHEMBL341722BDBM50067902NCGC00249454-02AC-24797EN300-73578

Datenbank-Bezeichner

CAS: 6165-69-1
PubChem CID: 581760
DTXSID: DTXSID60342433
ChEMBL: CHEMBL341722
EC Number: 629-166-8
Nikkaji: J478.720J

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 78,4

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-169 °C (lit.)
Siedepunkt: 287.9 · 287.9±32.0 °C(Predicted)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 8.25 · 8.25±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Almost white to grayish
BRN: 113573 · 113573
InChI: InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
InChIKey: QNMBSXGYAQZCTN-UHFFFAOYSA-N
SMILES: C1SC=CC=1B(O)O
CAS Datenbank: 6165 · 6165-69-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (84%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36
hazard_class: IRRITANT, IRRITANT-HARMFUL, KEEP COLD
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwendensuzuki reaction

Verwenden3-Thiopheneboronic Acid is used in the synthesis of porphyrins as inhibitiors of telomerase. It is also used to prepare 1,4-disubstituted imidazoles as potential antibacterial agents.