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1,3-Dioxolan
Dioxolane · Dioxolan · 1,3-Dioxolan · 1,3-Dioxalane · 1,3-Dioxlane · 1,3-DioxoL · l，3-Dioxolane · 1,3-DIOXACYCLOPENTANE
Identifikatoren & physikalische Daten
| CAS No. | 646-06-0 |
|---|---|
| Summenformel | C3H6O2 |
| Durchschnittliche Molmasse | 74,08 g/mol |
| Monoisotopische Masse | 74,03677943 g/mol |
| SMILES | C1COCO1 |
| InChIKey | WNXJIVFYUVYPPR-UHFFFAOYSA-N |
| PubChem CID | 12586 |
| ChEMBL | CHEMBL3187281 |
| ChEBI | CHEBI:87597 |
| EC No. | 211-463-5 |
| DTXSID | DTXSID4027284 |
| Lokaler Name | 1,3-Dioxolan |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 18,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 24,1 |
| Stoffklassen | Flammable agents - 3rd degreeVolatile Organic Compound (VOC) |
| Solvents | Solvents -> Ethers (<C12) |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | log Kow = -0.37 |
| Dichte | 1.0600 at 20 °C/4 °CA cyclic acetalbulk density (wt/gal): 8.2 lb at 20 °C1.066 @ 20°C1.06 g/mL at 25 °C (lit.) |
| Color/Form | Water-white liquid |
| Löslichkeit | Soluble in ethanol, ether, acetoneMiscible in water1000g/l soluble |
| Flammpunkt | 35 °F (2 °C) (Open cup) |
| Siedepunkt | 78 °C78 °C @760 [mm Hg]75-76 °C/1.013 hPa |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Schmelzpunkt | -95 °C-97.2 °C-95 °C (lit.) |
| Dampfdichte | 2.6 (Air= 1)2.6 (vs air) |
| Dampfdruck | 70 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.401(lit.) |
| Lagerbedingungen | Store at <= 20°C. |
| Aggregatzustand | Liquid |
| Farbe | White to off-white |
| Geruch | Mild, ethereal odor |
| Explosionsgrenze | 2.1-20.5%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 1.59 J/(g·K), at 25℃ |
| BRN | 102453 |
| Henry-Konstante | 4.3×10-1 mol/(m3Pa) at 25℃, Ondo and Dohnal (2007) |
| Stabilität | Below 4°C |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 |
| InChIKey | WNXJIVFYUVYPPR-UHFFFAOYSA-N |
| SMILES | C1COCO1 |
| LogP (Verteilungskoeffizient) | -0.37 at 20℃ |
| Oberflächenspannung | 32.55mN/m at 298.15K |
| CAS Datenbank | 646-06-0(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Dioxolane(646-06-0) |
| EPA chemische Informationen | 1,3-Dioxolane (646-06-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P318, P337+P317, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement) |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 1935/2004 (amended)1,3-Dioxolane is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Dioxolane 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: 30-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/158071,3-Dioxolane: HSNO Approval: HSR001141 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 127 [Flammable Liquids (Water-Miscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Brandpotenzial | A very dangerous fire hazard when exposed to heat or flame.Flammable, dangerous fire risk. |
| Gesundheitsgefahren | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:· Inhalation or contact with material may irritate or burn skin and eyes. |
| Gefahrenübersicht | In animal studies, 1,3-dioxolane is a CNS depressant and has some effects on the liver[HSDB] A skin irritant and severe eye irritantBlood (leukopenia) and reproductive changes occur in animal studies. [ACGIH] |
| DOT-Nummer und Handbuch | 1166 127 |
Anwendungen & Verwendung
Verwenden
1,3-Dioxolane is an intermediate for the preparation of Acyclovir (A192400). Also, 1,3-Dioxolane is used in the synthesis of new Vandetanib (V097100) analogs.