5-Nitro-2-thenoic acid

HCID 80591CAS 6317-37-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc([N+](=O)[O-])s1
InChIKey: UNEPVPOHGXLUIR-UHFFFAOYSA-N
Summenformel: C5H3NO4S
Durchschnittliche Molmasse: 173,15 g/mol
Monoisotopische Masse: 172,97827858

Namen und Bezeichner

Bevorzugter Name: 5-Nitro-2-thenoic acid
IUPAC: 5-nitrothiophene-2-carboxylic acid
Englischer Name: 5-Nitrothiophene-2-carboxylic acid
Summenformel: C5H3NO4S
Molmasse: 173.15

Namen und Synonyme

5-Nitro-2-thenoic acidEINECS 228-654-4DTXSID40212509NSC 41707RefChem:537414DTXCID20135000228-654-45-Nitrothiophene-2-carboxylic acid6317-37-95-Nitro-2-thiophenecarboxylic acidMFCD001595522-Thiophenecarboxylic acid, 5-nitro-

Weitere Namen anzeigen

BUTTPARK 121\04-135 - nitro-thiopheneRARECHEM AL BO 05442-Carboxy-5-nitrothiophe2-Carboxy-5-nitrothiophene5-nitro-2-thiophenecarboxylic5-Nitro-2-ThiphenecarboxylicAcid5-Nitrothiophene-2-carboxylicaci5-Nitro-2thiaphene-carboxylic acid

5-Nitro-thiophene-2-carboxylic acidNSC417075-nitrothiophene-2carboxylic acidNSC-41707AKOS000114863CS-W017558PS-4938AI-942/25121047

Datenbank-Bezeichner

CAS: 6317-37-9
PubChem CID: 80591
DTXSID: DTXSID40212509
UNII: JL3FTQ5YCK
EC Number: 228-654-4
Nikkaji: J206.908C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 111 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 189

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-159℃
Siedepunkt: 367.2 · 367.2±27.0 °C(Predicted)
Dichte: 1.676 · 1.676±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.69 · 2.69±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Pale yellow
InChIKey: UNEPVPOHGXLUIR-UHFFFAOYSA-N
CAS Datenbank: 6317 · 6317-37-9(CAS DataBase Reference)

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 3 reports by companies from 3 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
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Nitrothiophene-2-carboxylic Acid is a reagent used in the preparation of benzothiophene amides which fuctions as nicotinamide ribosyltransferase inhibitors with potential antitumor and anticancer activities. It also functions as an intermediate in varying organic transformations.