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Thioessigsure
TAA · Ethanethioic S-acid · THIOLACETIC ACID · CH3COSH · ETHANETHIOIC ACID · thioacetic · ethanethioic O-acid · liudaiyisuan
Identifikatoren & physikalische Daten
| CAS No. | 507-09-5 |
|---|---|
| Summenformel | C2H4OS |
| Durchschnittliche Molmasse | 76,12 g/mol |
| Monoisotopische Masse | 75,99828575 g/mol |
| SMILES | CC(=O)S |
| InChIKey | DUYAAUVXQSMXQP-UHFFFAOYSA-N |
| PubChem CID | 10484 |
| ChEBI | CHEBI:16555 |
| EC No. | 208-063-8 |
| DTXSID | DTXSID5060142 |
| Lokaler Name | Thioessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 18,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 4 |
| Formalladung | 0 |
| Komplexität | 33 |
| Stoffklassen | Other Classes -> Organic AcidsFlammable agents - 3rd degree |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.063-1.0671.064 @25 °C1.065 g/mL at 25 °C(lit.) |
| Löslichkeit | Soluble in water, diethyl ether and acetoneSoluble (in ethanol)27g/l (slow decomposition)27 g/L (15 ºC) (hydrolyse) |
| Siedepunkt | 88.00 °C. @ 760.00 mm Hg88-93 °C93 °C @760 [mm Hg]97 °C |
| Schmelzpunkt | 17 °C-17 °C |
| Brechungsindex | 1.459-1.466n20/D 1.465(lit.) |
| Physical Description | Thioacetic acid appears as a clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Used to make other chemicals.Yellow liquid with a pungent odor[Merck Index] Colorless or pale yellow liquid[Alfa Aesar MSDS]Pale yellow liquidCooked brown and roasted meat aroma |
| Dampfdruck | 1 hPa (20 °C) |
| FEMA | 4210 | THIOACETIC ACID |
| Flammpunkt | 52 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 3.33(at 25℃) |
| Farbe | Clear colorless to pale yellow |
| pH | 1.8 (100g/l, H2O, 20℃)Hydrolysis |
| Geruch | at 0.01 % in propylene glycol. cooked roasted meaty burnt |
| Geruchsart | meaty |
| Biologische Quelle | synthetic |
| Merck | 14,9320 |
| JECFA Number | 1676 |
| BRN | 773684 |
| Dielektrizitätskonstante | 13.0(20℃) |
| Stabilität | Stable. Flammable. Incompatible with metals, strong oxidizing agents. |
| InChI | 1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) |
| InChIKey | DUYAAUVXQSMXQP-UHFFFAOYSA-N |
| SMILES | CC(S)=O |
| LogP (Verteilungskoeffizient) | 0.14 |
| CAS Datenbank | 507-09-5(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanethioic acid(507-09-5) |
| EPA chemische Informationen | Ethanethioic acid (507-09-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 176 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanethioic acidCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanethioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanethioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 25-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12473Ethanethioic acid: HSNO Approval: HSR001051 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Gesundheitsgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| Gefahrenübersicht | Causes other liver changes, changes in urine composition, and hypoglycemia in 10-week dermal studies of rats[RTECS] A skin and eye irritant[CAMEO] Safe when used as a flavoring agent in food[JECFA] Causes severe skin burns and eye damage[Sigma-Aldrich MSDS] May cause skin sensitizationMay cause chemical pneumonitis[Alfa Aesar MSDS] Search for (507-09-5[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results[PubMed] |
| DOT-Nummer und Handbuch | 2436 129 |
| Reaktive Gruppe | Acids, Carboxylic |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | THIOACETIC ACID is a thio organic acid. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. |
| DOT Hazard Classification | Thioacetic acidUN2436Class 3 Flammable and combustible liquid (49 eCFR § 173.120)PG II: the degree of danger presented by the material is medium |
| Air and Water Reactions | Highly flammable. Water soluble. |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Flammable agents - 3rd degree |
| Brandbekämpfung | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:General First Aid: |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA). |
| Freisetung ohne Brand | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Isolation and Evacuation | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Immediate precautionary measure |
| Protective Action Criteria (PAC) | 1.1 [mg/m3]12 [mg/m3]69 [mg/m3] |
| Personal Protective Equipment (PPE) | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Emergency Response Planning Guidelines | CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Toxicity Data | LC50 (rat) = 2,200 mg/m3/2hr |
| F | 13-19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2436 |
| Zollcode | 29309070 |
| RTECS-Nr. | AJ5600000 |
| R-Sätze (R) | 11-34-22-43-41 |
| Toxizität | LD50 orally in Rabbit: 200 - 350 mg/kg |
| Gefahrensymbole | F,C,Xn |
| Sicherheitshinweise (S) | 9-16-26-36/37/39-45-28-23 |
| Gefahrenklasse | 3Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 2Skin Sens. 1 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Thioacetic acid is a reagent for introduction of the thiol group into organic molecules. It is used as flavor & Fragrance Intermediates. It is used to manufacture captopril(antihypertension) and spironolac-tone (diuretic).