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1,3-Propansulton
1,3-PS · PROPANE SULTONE · 1,3-PROPANESULTONE · 1,3-propanesulfonic acid lactone · 1,3-Propanesulfone · 1,2-OXATHIOLANE, 2,2-DIOXIDE · 1,3-propyl sultone · oxathiolane 2,2-dioxide
Identifikatoren & physikalische Daten
| CAS No. | 1120-71-4 |
|---|---|
| Summenformel | C3H6O3S |
| Durchschnittliche Molmasse | 122,15 g/mol |
| Monoisotopische Masse | 122,00376505 g/mol |
| SMILES | O=S1(=O)CCCO1 |
| InChIKey | FSSPGSAQUIYDCN-UHFFFAOYSA-N |
| PubChem CID | 14264 |
| ChEMBL | CHEMBL3185243 |
| ChEBI | CHEBI:82370 |
| EC No. | 214-317-9 |
| DTXSID | DTXSID8021195 |
| Lokaler Name | 1,3-Propansulton |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 140 |
| Stoffklassen | Hazardous Air Pollutants (HAPs)Other Classes -> Sulfur CompoundsCarcinogens |
| SpringerMaterials Properties | Dielectric constant |
| Geruch | Foul odor above 31.11 °C.Releases a fould odor as it melts. |
| Dichte | 1.39 (NIOSH, 2024) - Denser than waterwill sinkSPECIFIC GRAVITY: 1.393 @ 40 °C/4 °CDensity (at 25 °C): 1.392 g/cm³1.393 @ 40°C1.392 g/mL at 25 °C (lit.) |
| Color/Form | COLORLESS LIQ OR WHITE CRYSTALSWhite, crystalline solid or a colorless liquid (above 86 degrees F). |
| Löslichkeit | 10 % (NIOSH, 2024)READILY SOL IN KETONES, ESTERS & AROMATIC HYDROCARBONSINSOL IN ALIPHATIC HYDROCARBONSSOL IN WATER (100 G/L)Solubility in water, g/100ml: 10 (moderate)10%Chloroform (Slightly), Methanol (Slightly)Slightly soluble |
| Flammpunkt | greater than 235 °F (NIOSH, 2024)Flash point > 235 °F>110 °C>235 °F>230 °F |
| Siedepunkt | 180 °C at 0.039 atm.180 °C/30 mmHg (lit.) |
| Schmelzpunkt | 86 °F (NIOSH, 2024)31 °C30-33 °C (lit.) |
| Dampfdruck | 0.27 [mmHg]0.001-0.48Pa at 20-25℃ |
| Brechungsindex | INDEX OF REFRACTION: 1.450 @ 40 °C/D1.4332 (estimate) |
| Physical Description | Propane sultone appears as white crystalline solid or a colorless liquid (above 86 °F). Releases a foul odor when melting. (NIOSH, 2024)White, crystalline solid or a colorless liquid (above 86 degrees F). [Note: Releases a foul odor as it melts.][NIOSH]WHITE CRYSTALS OR COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.White, crystalline solid or a colorless liquid (above 86 °F). [Note: Releases a foul odor as it melts.] |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder |
| Farbe | White or Colorless to Light yellow |
| BRN | 109782 |
| Henry-Konstante | 1.6×103 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| Stabilität | Stable, but moisture sensitive. Incompatible with strong oxidizing agents, strong acids, strong bases. |
| InChI | 1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2 |
| InChIKey | FSSPGSAQUIYDCN-UHFFFAOYSA-N |
| SMILES | O=S1(OCCC1)=O |
| LogP (Verteilungskoeffizient) | -2.86--0.28 at 20℃ |
| CAS Datenbank | 1120-71-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2-Oxathiolane, 2,2-dioxide(1120-71-4) |
| EPA chemische Informationen | 1,3-Propane sultone (1120-71-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P302+P352, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)H301+H311 (21.2%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oralacute toxicity, dermal]P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Chemical: 1,2-Oxathiolane, 2,2-dioxideHazard Traits - Carcinogenicity1,2-Oxathiolane, 2,2-dioxide is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Oxathiolane, 2,2-dioxide 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: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13407Substance: 1,3-propanesultone1,3-Propane sultone: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1,2-Oxathiolane, 2,2-dioxide: Human health tier II assessment |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | Excerpt from NIOSH Pocket Guide for Propane sultone: |
| Gefahrenübersicht | 1,3-Propane sultone is used as a chemical intermediate. No information is available on the acute (short- term), chronic (long-term), reproductive, developmental, and carcinogenic effects of 1,3-propane sultone in humans. In rodents exposed to 1,3-propane sultone via gavage (experimentally placing the chemical in the stomach) and intravenous injection, tumors of the brain and other central nervous system (CNS) tissues have been observed. Leukemia, and tumors of the ear duct, small intestine, kidneys, lung, mammary gland, uterus, and skin have been reported in rodents exposed via gavage, injection, or dermal contact. The International Agency for Research on Cancer (IARC) has classified 1,3-propane sultone as a Group 2B, possible human carcinogen. |
Anwendungen & Verwendung
Beschreibung
Propane sultone also known as 1,3-propane sultone was first produced in the United States in 1963. Propane sultone exists at room temperature as a colorless liquid with a foul odor or as a white crystalline solid.
Verwenden
1,3-Propane sultone is used as a chemical intermediate to introduce the sulfopropyl group into molecules and to confer water solubility and an anionic character to the molecules. It is used as a chemical intermediate in the production of fungicides, insecticides, cation-exchange resins, dyes, vulcanization accelerators, detergents, lathering agents, bacteriostats, and a variety of other chemicals and as a corrosion inhibitor for mild (untempered) steel.
Herstellung & Synthese
synthetische
1,3-propane sultone is produced commercially by dehydrating gamma-hydroxy-propanesulfonic acid, which is prepared from sodium hydroxypropanesulfonate. this sodium salt is prepared by addition of sodium bisulfite to allyl alcohol.