4-Chlorobenzo(b)thiophene-2-carboxylic Acid

HCID 3854516

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Grundinformationen

CAS: 23967-57-9
Standard-SMILES: O=C(O)c1cc2c(Cl)cccc2s1
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
Summenformel: C9H5ClO2S
Durchschnittliche Molmasse: 212,65 g/mol
Monoisotopische Masse: 211,9698783

Namen und Bezeichner

Bevorzugter Name: 4-Chlorobenzo(b)thiophene-2-carboxylic Acid
IUPAC: 4-chloro-1-benzothiophene-2-carboxylic acid
Englischer Name: 4-Chloro-1-benzothiophene-2-carboxylic acid
Summenformel: C9H5ClO2S
Molmasse: 212.65

Namen und Synonyme

4-Chlorobenzo[b]thiophene-2-carboxylic acid4-Chlorobenzo(b)thiophene-2-carboxylic AcidRefChem:521946671-687-84-chloro-1-benzothiophene-2-carboxylic acid4-chlorobenzothiophene-2-carboxylic Acid4-chloro-benzo[b]thiophene-2-carboxylic acidMFCD06655155Benzo[b]thiophene-2-carboxylic acid, 4-chloro-2-carboxy-4-chlorobenzo[b]thiophene4-chlorobenzothiophene-2-carboxylate4-Chlorobenzo[b]thiophene-2-carboxylicacid

Weitere Namen anzeigen

FMX14276-A3IFLAB-BB F2124-0584Brexpiprazole Impurity 284-chloro-1-benzothiophene-2-carboxylate4-chloro-2-benzothiophenecarboxylic acidN-?[N-?(N-?glycylglycyl)?glycyl]?-?5-?L-?β-?asparticacid-?8-?L-?lysine-Vasopressin

CS-0042145AN-584/43484538Brexpiprazole Impurity 194-CHLORO BENZO[B]THIOPHENE-2-CARBOXYLIC ACIDAM803569SCHEMBL699799SCHEMBL29485573IPAXPERGAMNMIJ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 23967-57-9
PubChem CID: 3854516
EC Number: 671-687-8
Nikkaji: J2.971.586F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 222

Physikochemische Eigenschaften

Schmelzpunkt: 220 · 220-223
Siedepunkt: 408.6 · 408.6±25.0 °C(Predicted)
Dichte: 1.546 · 1.546±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.28 · 3.28±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
InChI: InChI=1S/C9H5ClO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey: IPAXPERGAMNMIJ-UHFFFAOYSA-N
SMILES: C12=CC=CC(Cl)=C1C=C(C(O)=O)S2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): 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, P317, 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 4 reports by companies from 3 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.