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Tetrahydrothiophen
THT · THIOLANE · Tetrahydrothiophen · TETRAMETHYLENE SULFIDE · Thiophene, tetrahydro- · THIOPHANE · TETRAHYDROTHIOPHEN 99%(GC) · THIOLAN
Identifikatoren & physikalische Daten
| CAS No. | 110-01-0 |
|---|---|
| Summenformel | C4H8S |
| Durchschnittliche Molmasse | 88,17 g/mol |
| Monoisotopische Masse | 88,03467126 g/mol |
| SMILES | C1CCSC1 |
| InChIKey | RAOIDOHSFRTOEL-UHFFFAOYSA-N |
| PubChem CID | 1127 |
| ChEMBL | CHEMBL1379 |
| ChEBI | CHEBI:48458 |
| EC No. | 203-728-9 |
| DTXSID | DTXSID3047760 |
| Lokaler Name | Tetrahydrothiophen |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 22,8 |
| Stoffklassen | Other Classes -> ThiophenesFlammable agents - 3rd degree |
| SpringerMaterials Properties | Coriolis coupling |
| LogP (Verteilungskoeffizient) | 1.8 (estimated by method of Leo et al, 1971). |
| Geruch | Stench. |
| Dichte | 0.9987 @ 20 °C/4 °CRelative density (water = 1): 1.01 g/mL at 25 °C (lit.) |
| Color/Form | WATER-WHITE LIQUID |
| Löslichkeit | INSOLUBLE IN WATERSOL IN ALL PROPORTIONS IN ALCOHOL, ETHER, ACETONE, BENZENE, IN ORGANIC SOLVENTSSolubility in water: noneimmiscible |
| Flammpunkt | 55 °F (12 °C) |
| Siedepunkt | 121.12 °C @ 760 MM HG119-121 °C119 °C (lit.) |
| Schmelzpunkt | -96.16 °C-96.2 °C-96 °C (lit.) |
| Dampfdichte | Relative vapor density (air = 1): 3.05 |
| Geruchsschwelle | 1 part per billion0.00062ppm |
| Dampfdruck | 18 mm Hg ( 25 °C) |
| Brechungsindex | n20/D 1.504(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | liquid |
| Wichte | 1.002 (20/4℃) |
| Farbe | Colorless to Almost colorless |
| Geruch | Smells of rotting eggs |
| pH | 7 (H2O, 20℃) |
| Explosionsgrenze | 1.1-12.1%(V) |
| Geruchsart | sulfurous |
| Spezifische Wärmekapazität | Cp(gas): 1.05 J/(g·K), at 25℃ |
| Merck | 14,9218 |
| BRN | 102392 |
| Henry-Konstante | 2.2×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003) |
| Dielektrizitätskonstante | 8.6099999999999994 |
| Stabilität | Highly flammable. Vapour-air mixtures explosive in some proportionsnote low flash point and fairly wide explosion limit range. Heavier than air, so potentially explosive mixtures may travel considerable distances to source of ignition. |
| InChI | 1S/C4H8S/c1-2-4-5-3-1/h1-4H2 |
| InChIKey | RAOIDOHSFRTOEL-UHFFFAOYSA-N |
| SMILES | C1CCSC1 |
| LogP (Verteilungskoeffizient) | 1.8 at 20℃ |
| CAS Datenbank | 110-01-0(CAS DataBase Reference) |
| NIST chemische Informationen | Thiophene, tetrahydro-(110-01-0) |
| EPA chemische Informationen | Tetrahydrothiophene (110-01-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 11.5% (36 of 314) of reports.H225 (88.5%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Thiophene, tetrahydro-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Thiophene, tetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Thiophene, tetrahydro- 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: 29-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/2145Thiophene, tetrahydro-: HSNO Approval: HSR001225 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 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Highly flammable. Heating will cause rise in pressure with risk of bursting. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive. |
| Brandpotenzial | Flammable liquid |
| Gesundheitsgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| Gefahrenübersicht | Not an eye irritantWorkers complained of nausea and headaches[HSDB] |
| DOT-Nummer und Handbuch | 2412 130 |
| Reaktive Gruppe | Sulfides, Organic |
| EG-Einstufung | Symbol: F, XnR: 11-20/21/22-36/38-52/53S: (2)-16-23-36/37-61 |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: II |
| TSCA-Anforderungen | TSCA 1982 list of chemicals selected for review by ITC |
| Reactivity Alerts | Highly Flammable |
| Brandbekämpfung | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:Use water spray, alcohol-resistant foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest.Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Rest. |
| 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 130 [Flammable Liquids (Water-Immiscible / Noxious)]:General First Aid: |
| Sichere Lagerung | Fireproof. Separated from strong oxidants. Cool. Store in an area without drain or sewer access. |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA).50.0 [ppm] |
| Freisetung ohne Brand | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: |
| Entsorgungsverfahren | Burn in a chemical incinerator equipped with an afterburner and scrubber but exert care in igniting as this material is highly flammable. |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. |
| Isolation and Evacuation | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:Immediate precautionary measure |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. |
| Umweltverhalten | Atmospheric: Expected to rapidly oxidize by hydroxyl radicals in the atmosphere.Terrestrial: Little tendency to sorb to soil. |
| Expositionspfade | The substance can be absorbed into the body by inhalation of its vapour and by ingestion. |
| Signs and Symptoms | Headache. Nausea. Dizziness. Palpitations. |
| Human Toxicity Excerpts | Workers at a factory producing tetrahydrothiophene complained of headache, palpitations, giddiness, nausea or a general feeling of being unwell, after a short (unspecified) exposure....APPEARS TO BE SLIGHTLY LESS TOXIC THAN THIOPHENE. HOWEVER, LITTLE INFORMATION IS AVAILABLE. |
| Artificial Pollution Sources | Possible release from natural gas leaks due to its use as an odorant. |
| Environmental Biodegradation | Microbial metabolism probably involves oxidation of the sulfur and the aliphatic carbons. |
| Environmental Bioconcentration | Because of its low boiling point and low octanol water partition coeficient it should not bioconcentrate. |
| Non-Human Toxicity Excerpts | In studies conducted according to FHSA using the patch test technique on albino rabbit skin, the substance did not produce visible destruction or irreversible alterations in the tissue at the site of contactnot a skin irritant.In studies conducted according to FHSA using the standard eye irritation test in albino rabbits, the noncorrosive substance did not induce local inflammatory reactionnot an eye irritant.American Cyanamid (1982) tested tetrahydrothiophene in Salmonella Ames assay. The compound did not show mutagenicity to strains TA98, TA100, TA1535, and TA1537 at a concentration of 1000 ul/plate. Information on metabolic activation was not given. The compound was also non-mutagenic to strain WP-2 uvrA- of E. coli. |
| Toxicity Data | LC50 (mice) = 27,000 mg/m3/2H |
| Non-Human Toxicity Values | LD50 Rat oral 2,450 mg/kg |
| EPA Provisional Peer-Reviewed Toxicity Values | TetrahydrothiophenePDF DocumentInadequate information to assess carcinogenic potential2007 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2412 |
| Zollcode | 29349990 |
| RTECS-Nr. | XN0370000 |
| R-Sätze (R) | 11-20/21/22-36/38-52/53 |
| Toxizität | LD50 by inhalation in mice: 26.7 mg/l (Carlucci) |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 16-23-36/37-61 |
| Gefahrenklasse | 3Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 110-01-0(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 202 °C |
Anwendungen & Verwendung
Verwenden
Tetrahydrothiophene is used as pharmaceutical and agrochemical intermediates.
Herstellung & Synthese
synthetische
Tetrahydrothiophene is prepared by the reaction of hydrogen sulfide and furan in the vapor phase at 400°C. This vapor-phase reaction is catalyzed by alumina(Al2O3) and other heterogenous acid catalysts.