Grundinformationen
- Standard-SMILES
CC(=O)S- InChIKey
DUYAAUVXQSMXQP-UHFFFAOYSA-N- Summenformel
- C2H4OS
- Durchschnittliche Molmasse
- 76,12 g/mol
- Monoisotopische Masse
- 75,99828575
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Thioacetic acid
- IUPAC
- ethanethioic S-acid
- Lokaler Name
- Thioessigsure
- Englischer Name
- Thioacetic acid
- Summenformel
- C2H4OS
- Molmasse
- 76.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
507-09-5- PubChem CID
- 10484
- DTXSID
DTXSID5060142- ChEBI
CHEBI:16555- UNII
- PS92MLC0FQ
- EC Number
- 208-063-8
- Nikkaji
- J35.909B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 18,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 4
- Formalladung
- 0
- Komplexität
- 33
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Other Classes -> Organic Acids
Flammable agents - 3rd degree
Density
1.063-1.067
1.064 @25 °C
Solubility
Soluble in water, diethyl ether and acetone
Soluble (in ethanol)
Boiling Point
88.00 °C. @ 760.00 mm Hg
88-93 °C
93 °C @760 [mm Hg]
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.
Liquid
Yellow liquid with a pungent odor; [Merck Index] Colorless or pale yellow liquid; [Alfa Aesar MSDS]
Liquid
Pale yellow liquid; Cooked brown and roasted meat aroma
Physikochemische Eigenschaften
- Schmelzpunkt
- -17 °C · -17 °C
- Siedepunkt
- 97 °C · 97 °C
- Dichte
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- Dampfdruck
- 1 hPa · 1 hPa (20 °C)
- FEMA
- 4210 · 4210 | THIOACETIC ACID
- Brechungsindex
- 20 · n20/D 1.465(lit.)
- Flammpunkt
- 52 °F · 52 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 27 g/l · 27g/l (slow decomposition)
- Aggregatzustand
- Liquid
- pka
- 3.33 · 3.33(at 25℃)
- Farbe
- Clear colorless to pale yellow
- PH
- 1.8 · 1.8 (100g/l, H2O, 20℃)Hydrolysis
- Geruch (Odor)
- 0.01 % · at 0.01 % in propylene glycol. cooked roasted meaty burnt
- Geruchsart
- meaty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 27 g/L · 27 g/L (15 ºC) (hydrolyse)
- Merck
- 14 · 14,9320
- JECFA Number
- 1676 · 1676
- BRN
- 773684 · 773684
- Dielectric constant
- 13 · 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
- 0.14 · 0.14
- CAS Datenbank
- 507 · 507-09-5(CAS DataBase Reference)
- NIST chemische Informationen
- Ethanethioic acid(507-09-5)
- EPA chemische Informationen
- Ethanethioic acid (507-09-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Ethanethioic acid
Commission 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/12473
Ethanethioic acid: HSNO Approval: HSR001051 Approved with controls
The 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.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Hazards Summary
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 sensitization; May 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]
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 acid
UN2436
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable agents - 3rd degree
Sicherheit und Schutzausrüstung
Accidental Release Measures
· 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.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
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]
Toxikologische Informationen
Sicherheitsdaten
- F
- 13-19
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2436
- hs_code
- 29309070
- RTECS-Nr.
- AJ5600000
- risk_code
- 11-34-22-43-41
- Toxizität
- LD50 orally in Rabbit: 200 - 350 mg/kg
- hazard_code
- F,C,Xn
- safety_code
- 9-16-26-36/37/39-45-28-23
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 2Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
VerwendenThioacetic 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).
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom.
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