5-Boronothiophene-2-carboxylic acid

HCID 2779807

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Grundinformationen

CAS: 465515-31-5
Standard-SMILES: O=C(O)c1ccc(B(O)O)s1
InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N
Summenformel: C5H5BO4S
Durchschnittliche Molmasse: 171,97 g/mol
Monoisotopische Masse: 172,00016004

Namen und Bezeichner

Bevorzugter Name: 5-Boronothiophene-2-carboxylic acid
IUPAC: 5-boronothiophene-2-carboxylic acid
Englischer Name: 5-Carboxythiophene-2-boronic acid
Summenformel: C5H5BO4S
Molmasse: 171.97

Namen und Synonyme

2-Carboxythiophene-5-boronic acid5-boronothiophene-2-carboxylic acid5-(Dihydroxyboryl)-2-thiophenecarboxylic acid5-(dihydroxyboranyl)thiophene-2-carboxylic acid5-borono-2-thiophenecarboxylic acid2-THIOPHENECARBOXYLIC ACID, 5-BORONO-DTXSID9038155744WHT45A52RefChem:198872DTXCID70332582800-291-1465515-31-5

Weitere Namen anzeigen

SKL1015-FORMYL-THIOBORONIC ACID5-CARBOXYL-THIENYLBORONIC ACID2-Carboxythiophene-5-boronicaci5-carboxythiophene-2-boric acid

5-Carboxythiophene-2-boronic acidMFCD023232115-(dihydroxyboryl)thiophene-2-carboxylic acidCHEMBL573906AB11840PD1825025-Carboxythiophene-2-boronicacid2-Carboxythiophene-5-boronicacid

Datenbank-Bezeichner

CAS: 465515-31-5
PubChem CID: 2779807
DTXSID: DTXSID90381557
ChEMBL: CHEMBL573906
UNII: 44WHT45A52
EC Number: 800-291-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 106 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 135 °C · 135 °C
Siedepunkt: 467.6 · 467.6±55.0 °C(Predicted)
Dichte: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Aggregatzustand: solid
pka: 3.35 · 3.35±0.10(Predicted)
Farbe: White to off-white
InChI: InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)
InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(B(O)O)=CC=1
CAS Datenbank: 465515 · 465515-31-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.