1,3-Dithiane
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Basic information
- CAS
505-23-7- Standard SMILES
C1CSCSC1- InChIKey
WQADWIOXOXRPLN-UHFFFAOYSA-N- Molecular formula
- C4H8S2
- Average molar mass
- 120.2 g/mol
- Monoisotopic mass
- 120.00674226
Overview
1,3-dithiane is a dithiane.
Names & identifiers
- Preferred name
- 1,3-Dithiane
- IUPAC
- 1,3-dithiane
- English name
- 1,3-Dithiane
- Molecular formula
- C4H8S2
- Molecular weight
- 120.24
Names & synonyms
1,3-Dithiane505-23-71,3-Dithiacyclohexanem-DITHIANEDithiane-1,3NSC-15783063527N060GCHEBI:47845DTXSID40198516RefChem:72830DTXCID00121007208-006-7
Show more names
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
Database identifiers
- CAS
505-23-7- PubChem CID
- 10451
- DTXSID
DTXSID40198516- ChEBI
CHEBI:47845- UNII
- 63527N060G
- EC Number
- 208-006-7
- Nikkaji
- J101.091C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 32.5
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesCoriolis coupling
Melting Point54 °C
Physical Description
White crystalline powder with a stench; [Alfa Aesar MSDS]
Solid
Physicochemical properties
- Melting point
- 52 · 52-54 °C (lit.)
- Boiling point
- 207 · 207-208°C
- Density
- 1.062 · 1.062 (estimate)
- refractive index
- 1.5981 · 1.5981 (estimate)
- Flash point
- 195 °F · 195 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystals, Needles or Powder
- pka
- 31 · 31(at 25℃)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
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%)
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- JO5070000
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29349990
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 22-24/25
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses1,3-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.
General Description1,3-Dithiane, a protected formaldehyde anion equivalent, serves as useful labeled synthon.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 1,3-dithiane is a dithiane.
Related reactions
59 records
Compound notes
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