3-Thienylessigsaeure

3-Thiophenacetic acid

HCID 23404

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Grundinformationen

CAS: 6964-21-2
Standard-SMILES: O=C(O)Cc1ccsc1
InChIKey: RCNOGGGBSSVMAS-UHFFFAOYSA-N
Summenformel: C6H6O2S
Durchschnittliche Molmasse: 142,18 g/mol
Monoisotopische Masse: 142,00885043

Namen und Bezeichner

Bevorzugter Name: 3-Thiophenacetic acid
IUPAC: 2-thiophen-3-ylacetic acid
Lokaler Name: 3-Thienylessigsaeure
Englischer Name: 3-Thiopheneacetic acid
Summenformel: C6H6O2S
Molmasse: 142.18

Namen und Synonyme

3-Thiopheneacetic acid6964-21-23-Thienylacetic acid2-(thiophen-3-yl)acetic acid2-(3-thienyl)acetic acid3-thiophenacetic acidthiophen-3-ylacetic acid3-Thiopheneethanoic acidEINECS 230-166-1NSC 66315BRN 01136223B235D2C4J

Weitere Namen anzeigen

THIOPHENE-3-ACETIC ACIDMefluleucine3-ThiopheneaceticTIMTEC-BB SBB004147RARECHEM AL BO 0216Ticarcillin EP Imp B3-ThiopheneaceticaciTHIEN-3-YLACETIC ACID

NSC-66315DTXSID102199044-18-00-04066 (Beilstein Handbook Reference)TICARCILLIN SODIUM IMPURITY B [EP IMPURITY]TICARCILLIN SODIUM IMPURITY B (EP IMPURITY)3Thienylacetic acid3Thiopheneethanoic acidRefChem:505450

Datenbank-Bezeichner

CAS: 6964-21-2
PubChem CID: 23404
DTXSID: DTXSID10219904
UNII: 3B235D2C4J
EC Number: 230-166-1
Nikkaji: J59.654J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-76 °C(lit.)
Siedepunkt: 129 °C · 129°C 2,5mm
Dichte: 1.365 · 1.365 (estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 129 °C/2.5mm · 129°C/2.5mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 4.25 · 4.25±0.10(Predicted)
Aggregatzustand: Crystalline Flakes or Powder
Farbe: Off-white to beige
Wasserlöslichkeit: Very soluble in water.
BRN: 113622 · 113622
InChI: InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
InChIKey: RCNOGGGBSSVMAS-UHFFFAOYSA-N
SMILES: C1SC=CC=1CC(O)=O
CAS Datenbank: 6964 · 6964-21-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Thiopheneacetic acid(6964-21-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (17.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryIntravenous LD50 (mouse) = 985 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (17.4%)

Sicherheitsdaten

wgk: 3
ridadr: 1759
hs_code: 29349990
RTECS-Nr.: XM7570000
risk_code: 36/37/38-34
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-24/25-45-36/37/39-27
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden3-Thiopheneacetic acid was used in one-step, size control synthesis of gold nanoparticles. It was also used in the preparation of gold nanoparticles capped with 3-thiopheneacetic acid (3-TAA) via borohydride reduction.