Benzo(b)thiophene-3-carboxylic acid

HCID 601280CAS 5381-25-9

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Grundinformationen

Standard-SMILES: O=C(O)c1csc2ccccc12
InChIKey: DRBLTQNCQJXSNU-UHFFFAOYSA-N
Summenformel: C9H6O2S
Durchschnittliche Molmasse: 178,21 g/mol
Monoisotopische Masse: 178,0088506

Namen und Bezeichner

Bevorzugter Name: Benzo(b)thiophene-3-carboxylic acid
IUPAC: 1-benzothiophene-3-carboxylic acid
Englischer Name: 1-Benzothiophene-3-carboxylic acid
Summenformel: C9H6O2S
Molmasse: 178.21

Namen und Synonyme

Benzo[b]thiophene-3-carboxylic acidBenzo(b)thiophene-3-carboxylic acidRefChem:565181676-510-81-Benzothiophene-3-carboxylic acid5381-25-9benzothiophene-3-carboxylic acidMFCD01846406SCHEMBL72502STK3982301-Benzothiophene-3-carboxylic acid #AKOS000308267

Weitere Namen anzeigen

3-AcidSKL260AKOS B007499ART-CHEM-BB B007499TIMTEC-BB SBB007035RARECHEM AL BE 07123-benzothiophenecarboxylic acid3-CARBOXYLIC ACID BENZOTHIOPHENE

AS-5647SDCCGMLS-0065964.P001AC-24589SY021563Z199507040A7818BB 0256475FT-0607377

Datenbank-Bezeichner

CAS: 5381-25-9
PubChem CID: 601280
DTXSID: DTXSID50345034
EC Number: 676-510-8
Nikkaji: J81.019C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
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: 174 °C · 174 °C
Siedepunkt: 305 · 305-309 °C
Dichte: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.35 · 3.35±0.10(Predicted)
Farbe: White to Light yellow
CAS Datenbank: 5381 · 5381-25-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 9 reports by companies from 5 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.