Basic information
- CAS
5425-44-5- Standard SMILES
c1ccc(C2SCCCS2)cc1- InChIKey
GXKPARDRBFURON-UHFFFAOYSA-N- Molecular formula
- C10H12S2
- Average molar mass
- 196.3 g/mol
- Monoisotopic mass
- 196.03804238
Names & identifiers
- Preferred name
- 2-Phenyl-1,3-dithiane
- IUPAC
- 2-phenyl-1,3-dithiane
- English name
- 2-PHENYL-1,3-DITHIANE
- Molecular formula
- C10H12S2
- Molecular weight
- 196.33
Names & synonyms
2-Phenyl-1,3-dithiane1,3-Dithiane, 2-phenyl-m-DITHIANE, 2-PHENYL-2-Phenyl-m-dithianeEINECS 226-568-1NSC 12763BRN 013087953TCS8B01PNSC-12763UNII-53TCS8B01PDTXSID602026045-19-01-00462 (Beilstein Handbook Reference)
Show more names
2-phenyl-m-dithian2-phenyl-3-dithiane2-Phenyl-1,3-dithian2-PHENYL-1,3-DITHIANE 98+%Benzaldehyde trimethylenedithioacetal
2-PHENYL-1,3-DITHIACYCLOHEXANERefChem:89028DTXCID501250951,3-Dithiane, 2-phenyl-(9CI)226-568-1GXKPARDRBFURON-UHFFFAOYSA-NInChI=1/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H5425-44-5
Database identifiers
- CAS
5425-44-5- PubChem CID
- 21547
- DTXSID
DTXSID60202604- UNII
- 53TCS8B01P
- EC Number
- 226-568-1
- Nikkaji
- J102.195H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 124
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 72 · 72-74 °C (lit.)
- Boiling point
- 150 °C · 150 °C(Press: 0.3 Torr)
- Density
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 25 mg/mL, · acetone: soluble25mg/mL, clear, colorless to yellow
- form
- powder to crystal
- color
- White to Orange to Green
- InChI
- 1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
- InChIKey
- GXKPARDRBFURON-UHFFFAOYSA-N
- SMILES
- C1CSC(SC1)c2ccccc2
- FDA UNII
- 53 TCS8B01P · 53TCS8B01P
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- RIDADR
- 3335 · 3335
- WGK Germany
- 3 · 3
- RTECS
- 5277000 · JO5277000
- HS Code
- 2934.99 · 2934.99.4400
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- JO5277000
- ridadr
- 3335
- hs_code
- 2934.99.4400
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2-Phenyl-1,3-dithiane is a versatile acyl anion equivalent and has been used in the preparation of benzaldehyde-1-d.
General DescriptionThe full set of NMR spectral parameters (1H, 13C, 31P) for 2-phenyl-1,3-dithiane has been reported.
Upstream & downstream products
Downstream products
Suppliers42 total
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Related reactions
49 records
Compound notes
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