1,3-Dithiane (HCID 10451)

Überblick

1,3-dithiane is a dithiane.

Namen und Bezeichner

Bevorzugter Name: 1,3-Dithiane
IUPAC: 1,3-dithiane
Lokaler Name: 1,3-Dithian
Englischer Name: 1,3-Dithiane
Summenformel: C4H8S2
Molmasse: 120.24

Namen und Synonyme

1,3-Dithiane505-23-71,3-Dithiacyclohexanem-DITHIANEDithiane-1,3NSC-15783063527N060GCHEBI:47845DTXSID40198516RefChem:72830DTXCID00121007208-006-7

Weitere Namen anzeigen

1,3-DithaneMETA-DITHIANE1,3-Dithiane>1,3-Dithiane,97%1,3-Dithiane,99%1,3-Dithiane,98%

MFCD000066541,3-dithian[1,3]dithianeDithiane-1,3 [French]CCRIS 6777EINECS 208-006-7NSC 157830AI3-62288

Datenbank-Bezeichner

CAS: 505-23-7
PubChem CID: 10451
DTXSID: DTXSID40198516
ChEBI: CHEBI:47845
UNII: 63527N060G
EC Number: 208-006-7
Nikkaji: J101.091C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 50,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 32,5

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesCoriolis coupling

Melting Point54 °C

Physical Description · 2 Einträge

White crystalline powder with a stench; [Alfa Aesar MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-54 °C (lit.)
Siedepunkt: 207 · 207-208°C
Dichte: 1.062 · 1.062 (estimate)
Brechungsindex: 1.5981 · 1.5981 (estimate)
Flammpunkt: 195 °F · 195 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystals, Needles or Powder
pka: 31 · 31(at 25℃)
Farbe: White to pale beige
Geruch (Odor): 0.01 % · at 0.01 % in propylene glycol. alliaceous roasted
Geruchsart: alliaceous
Wasserlöslichkeit: Soluble in benzene, ether, chloroform and terahydrofuran. Slightly soluble in water.
Spezifische Wärmekapazität: 0.92 J/ · Cp(gas): 0.92 J/(g·K), at 25℃
BRN: 102534 · 102534
InChI: 1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKey: WQADWIOXOXRPLN-UHFFFAOYSA-N
SMILES: C1CSCSC1
LogP: 1.729 · 1.729 (est)
CAS Datenbank: 505 · 505-23-7(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Dithiane(505-23-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1,3-Dithiane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,500 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

F: 13
wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29349990
RTECS-Nr.: JO5070000
risk_code: 20/21/22
safety_code: 22-24/25
hazard_class: 4.1
packing_group: III
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen · 1 Eintrag

Verwenden1,3-Dithiane is used in umpolung reactions such as the Corey-Seebach reaction. It acts as a reagent for the deoxygenation of sulfoxides to their corresponding sulfides. Further, it is used as a protecting group for carbonyl compounds used in organic synthesis. It serves as a useful labeled synthon. In addition to this, it is used in the preparation of 2-ethyl-[1,3]dithiane.