Basic information
- CAS
1207-12-1- Standard SMILES
Cc1ccc2sc3cccc(C)c3c2c1- InChIKey
KMPJENUWHPZRGZ-UHFFFAOYSA-N- Molecular formula
- C14H12S
- Average molar mass
- 212.31 g/mol
- Monoisotopic mass
- 212.06597156
Names & identifiers
- Preferred name
- 4,6-Dimethyldibenzothiophene
- IUPAC
- 1,8-dimethyldibenzothiophene
- English name
- 4,6-Dimethyldibenzothiophene
- Molecular formula
- C14H12S
- Molecular weight
- 212.31
Names & synonyms
DTXSID6052740DTXCID9031278RefChem:5081484,6-DMDBT214-894-71207-12-14,6-DimethyldibenzothiopheneDibenzothiophene, 4,6-dimethyl-1,8-dimethyldibenzothiopheneDibenzothiophene, 1,8-dimethyl1,8-dimethyldibenzo[b,d]thiophene31317-42-7
Show more names
6-DMDBT4,6-dimethyl-dibenzothiophen4,6-Dimethyldibenzobthiophene4,6-Dimethyldibenzothiophene ,97%4,6-diMethyldibenzo[b,d]thiophene4,6-Dimethyldibenzothiophene,>98%4,6-Dimethyldibenzothiophene in isooctane
Dibenzothiophene, 1,8-dimethyl-3,5-dimethy-benzothiopheneBenzothiophene, 3,5-dimethylSCHEMBL2541713CHEMBL3561927KMPJENUWHPZRGZ-UHFFFAOYSA-NEINECS 214-894-7Tox21_303847
Database identifiers
- CAS
1207-12-1、31317-42-7- PubChem CID
- 71012
- DTXSID
DTXSID6052740- ChEMBL
CHEMBL3561927- EC Number
- 214-894-7
- Nikkaji
- J1.058.327F
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 153 · 153-157 °C (lit.)
- Boiling point
- 312.16 °C · 312.16°C (rough estimate)
- Density
- 1.1405 · 1.1405 (rough estimate)
- refractive index
- 1.617 · 1.6170 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder or Crystals
- color
- White to beige
- InChI
- InChI=1S/C14H12S/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15-13(9)11/h3-8H,1-2H3
- InChIKey
- MYAQZIAVOLKEGW-UHFFFAOYSA-N
- SMILES
- C12=C(C)C=CC=C1C1=CC=CC(C)=C1S2
- EPA Substance Registry System
- 4 · Dibenzothiophene, 4,6-dimethyl- (1207-12-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationDibenzothiophene, 4,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationDibenzothiophene, 4,6-dimethyl-: ACTIVE
Applications
Uses4,6-Dimethyldibenzothiophene is used in petroleum desulfurization studies.
General Description4,6-Dimethyldibenzothiophene (4,6-DMDBT), a high refractory sulfur compound, is commonly found in diesel fuel. Its synthesis has been reported. The hydrodesulfurization of 4,6-DMDBT using bulk nickel alloy, bulk tungsten phosphide (WP), NiMo sulfide supported on active carbons and molecularly imprinted polymers have been reported. The dielectric behavior of 4,6-DMDBT under different microwave frequencies and temperature has been investigated.
Preparation methods
Preparation4,6-Dimethyldibenzothiophene can be obtained from 3-methylcyclohexane-2-enone as a starting material via a reaction with 3-methyl-2-(2-methylphenylthio)cyclohexane-2-enone intermediate, with 1,2,3,4-tetrahydro-4,6-dimethyldibenzothiophene as a byproduct.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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