4-Methyldibenzothiophene
Basic information
- CAS
20928-02-3- Standard SMILES
Cc1cccc2c1sc1ccccc12- InChIKey
NICUQYHIOMMFGV-UHFFFAOYSA-N- Molecular formula
- C13H10S
- Average molar mass
- 198.29 g/mol
- Monoisotopic mass
- 198.05032149
Overview
4-Methyldibenzothiophene is a member of dibenzothiophenes.
Names & identifiers
- Preferred name
- 4-Methyldibenzothiophene
- IUPAC
- 4-methyldibenzothiophene
- English name
- 2-Methyldibenzothiophene
- Molecular formula
- C13H10S
- Molecular weight
- 198.28
Names & synonyms
4-METHYLDIBENZOTHIOPHENE7372-88-5DTXSID008808096-methyl-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene6-methyl-8-thiatricyclo(7.4.0.0^(2,7))trideca-1(13),2,4,6,9,11-hexaeneRefChem:1071160DTXCID1010221654-Methyldibenzo[b,d]thiopheneDibenzothiophene, 4-methyl-MFCD00216258Dibenzothiophene, 1-methyl-dibenzo[b,d]thiophene, 4-methyl-
Show more names
2-MethyldibenzothiopheneDibenzothiophene, 2-methyl2-Methyldibenzo[b]thiopheneDibenzo[b]thiophene, 2-methyl2-Methyldibenzo[b,d]thiophene2-METHYLDIBENZOTHIOPHENE ISO 9001：2015 REACH
AS-59813E855226-METHYL-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE4-methyl-dibenzothiopheneBIDD:GT0744SCHEMBL7318644-Methyldibenzothiophene, 96%SCHEMBL21295650
Database identifiers
- CAS
20928-02-3、31317-07-4、7372-88-5- PubChem CID
- 30364
- DTXSID
DTXSID00880809- ChEBI
CHEBI:173983- Nikkaji
- J102.211C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Melting Point66.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 85.5 °C · 85.5 °C
- Boiling point
- 163 · 163-165 °C(Press: 3 Torr)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- White to Off-White
- Henry's Law Constant
- 2.7 · 2.7×10-1 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- EPA Substance Registry System
- 2 · Methyldibenzothiophene, 2- (20928-02-3)
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H413
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses2-Methyldibenzothiophene, is an alkyldibenzothiophene present in crude oil. Research concerning the biodegradation of Dibenzothiophene by different types of bacteria is a currently being carried out, as these bacteria have the ability to breakdown other harmful PAH’s as well. This may be used in removing spilled oil from marine and terrestrial environments.
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Compound notes
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