Benzo(b)thiophene-2-carboxylic acid

HCID 95864CAS 6314-28-9

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Grundinformationen

Standard-SMILES: O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Summenformel: C9H6O2S
Durchschnittliche Molmasse: 178,21 g/mol
Monoisotopische Masse: 178,00885043

Überblick

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Namen und Bezeichner

Bevorzugter Name: Benzo(b)thiophene-2-carboxylic acid
IUPAC: 1-benzothiophene-2-carboxylic acid
Englischer Name: Thianaphthene-2-carboxylic acid
Summenformel: C9H6O2S
Molmasse: 178.21

Namen und Synonyme

Benzo[b]thiophene-2-carboxylic acid6314-28-9Benzo(b)thiophene-2-carboxylic acidThionaphthene-2-carboxylic acidBL-5583Thionapthene-2-carboxylic acidHLR49221FQNSC-40258NSC-112990DTXSID60212485RefChem:118204DTXCID60134976

Weitere Namen anzeigen

BL 5583AKOS 92498BUTTPARK 86\18-03TIMTEC-BB SBB003763RARECHEM AL BE 0483Thianaphthene-2-carbbenzothiophene-2-carboxylicThiaphthene-2-carboxylic acidThianaphthene-2-carboxylicaci

Thianaphthene-2-carboxylic acid1-Benzothiophene-2-carboxylic acidtncaBenzothiophene-2-carboxylic acid2-benzo[b]thiophenecarboxylic acidMFCD00051636DivK1c_001383CHEMBL312607

Datenbank-Bezeichner

CAS: 6314-28-9
PubChem CID: 95864
DTXSID: DTXSID60212485
ChEMBL: CHEMBL312607
UNII: HLR49221FQ
EC Number: 613-148-1
Nikkaji: J81.187D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 193

Physikochemische Eigenschaften

Schmelzpunkt: 241 · 241-244 °C (lit.)
Siedepunkt: 280.44 °C · 280.44°C (rough estimate)
Dichte: 1.3242 · 1.3242 (rough estimate)
Brechungsindex: 1.548 · 1.5480 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.48 · 3.48±0.30(Predicted)
Farbe: White to Light yellow
Wasserlöslichkeit: Soluble in ethanol, acetone and chloroform. Insoluble in water.
Merck: 14 · 14,9345
BRN: 124613 · 124613
InChI: InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C=C(C(O)=O)S2
CAS Datenbank: 6314 · 6314-28-9(CAS DataBase Reference)
NIST chemische Informationen: -2 · Thianaphthene-2-carboxylic acid(6314-28-9)

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 46 reports by companies from 6 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: 29349990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenThianaphthene-2-carboxylic acid may be used for the fabrication of carboxylated conducting polymer/CNTs (carbon nanotubes) composites thin films.