1,3-Dithiane (HCID 10451)

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 properties

XLogP: 1.8
Topological polar surface area: 50.6 Å²
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 · 2 items

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℃)
color: White to pale beige
Odor: 0.01 % · at 0.01 % in propylene glycol. alliaceous roasted
Odor Type: alliaceous
Water Solubility: Soluble in benzene, ether, chloroform and terahydrofuran. Slightly soluble in water.
Specific Heat Capacity: 0.92 J/ · Cp(gas): 0.92 J/(g·K), at 25℃
Sensitive: Hygroscopic
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 DataBase Reference: 505 · 505-23-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 63527 N060G · 63527N060G
NIST Chemistry Reference: 1 · 1,3-Dithiane(505-23-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 228 · H228
Precautionary statements: 210 · P210-P240-P241-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-24/25
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
RTECS: 5070000 · JO5070000
F: 13 · 13
HazardClass: 4.1 · 4.1
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

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
hazard_class: 4.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H228
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210-P240-P241-P280

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications · 2 items

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.