Benzo(B)Thiophene-2-Boronic Acid

HCID 2359CAS 98437-23-1

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Grundinformationen

Standard-SMILES: OB(O)c1cc2ccccc2s1
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
Summenformel: C8H7BO2S
Durchschnittliche Molmasse: 178,02 g/mol
Monoisotopische Masse: 178,0259808

Namen und Bezeichner

Bevorzugter Name: Benzo(B)Thiophene-2-Boronic Acid
IUPAC: 1-benzothiophen-2-ylboronic acid
Englischer Name: Benzo[b]thien-2-ylboronic acid
Summenformel: C8H7BO2S
Molmasse: 178.02

Namen und Synonyme

98437-23-1benzo[b]thiophen-2-ylboronic acid2-benzothienylboronic acidBENZO[B]THIOPHENE-2-BORONIC ACIDBenzothiophene-2-boronic acidbenzo(b)thiophene-2-boronic acidThianaphthene-2-boronic acidSME05QG1FJBenzo(B)thiophen-2-ylboronic acid(1-benzothiophen-2-yl)boronic acidDTXSID80274363RefChem:565173

Weitere Namen anzeigen

Benzo1-BENZOTHIOPHENE-2-BORONIC ACIDBenzothien-2-yl Boronic AcidBenzo[b]thiophen-2-boronic acid

DTXCID50225842671-850-31-Benzothiophen-2-ylboronic acid1-benzothien-2-ylboronic acidBenzo[b]thiophene-2-ylboronic AcidBENZO[B]THIEN-2-YLBORONIC ACIDMFCD01075674Benzothiophen-2-ylboronic acid

Datenbank-Bezeichner

CAS: 98437-23-1
PubChem CID: 2359
DTXSID: DTXSID80274363
ChEMBL: CHEMBL34964
UNII: SME05QG1FJ
EC Number: 671-850-3
Nikkaji: J920.026F

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: 254 · 254-256 °C
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
Löslichkeit: soluble in Tetrahydrofuran
Aggregatzustand: Powder
pka: 6.99 · 6.99±0.30(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Insoluble in water.
BRN: 1637924 · 1637924
InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
SMILES: B(C1SC2=CC=CC=C2C=1)(O)O
CAS Datenbank: 98437 · 98437-23-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.