Dibenzothiophene

• CAS: 132-65-0
• Catalog Number: ACM132650
• Category: Thiophenes
• Molecular Weight: 184.26
• Molecular Formula: C12H8S
• Synonyms: Diphenylene sulfide
• IUPAC Name: dibenzothiophene
• Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3S2
• InChI: InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
• InChI Key: IYYZUPMFVPLQIF-UHFFFAOYSA-N
• Boiling Point: 333 °C
• Melting Point: 97-100°C
• Flash Point: 170°C
• Density: 1.252 g/cm³
• Solubility: water, 1.47 mg/L @ 25 °C (exp)
• Appearance: Yellow to green solid
• Assay: 0.99
• Color/Form: Colorless crystals
• Complexity: 170
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic vapors of /sulfur oxide/.
• Defined Atom Stereocenter Count: 0
• EC Number: 205-072-9
• Exact Mass: 184.0346
• Formal Charge: 0
• Hazard Statements: H302 : Harmful if swallowed.H371 : May cause damage to organs.H410 : Very toxic to aquatic life with long lasting effects.
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 13
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• LogP: 4.38 (LogP);log Kow = 4.38
• MDL Number: MFCD00004969
• Monoisotopic Mass: 184.0346
• NSC Number: 756732;2843
• Other Experimental: Henry's Law constant = 3.4X10-5 atm-cu m/mole at 25 °C (est);Hydroxyl radical reaction rate constant = 8.1X10-12 cu cm/molec-sec at 25 °C
• Packaging: 100 g/BAG
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P273 : Avoid release to the environment.P260 : Do not breathe dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P391 : Collect spillage.P308 + P311 : IF exposed or concerned: Call a POISON CENTER/doctor.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.P405 : Store locked up.
• Refractive Index: 1.756
• Rotatable Bond Count: 0
• Signal Word: Warning
• Stability: Stable under normal temperatures and pressures.
• Storage Conditions: Store in a cool, dry place. Store in a tightly closed container.
• Topological Polar Surface Area: 28.2 Ų
• UNII: Z3D4AJ1R48
• Vapor Pressure: 2.05e-04 mmHg;2.05X10-4 mm Hg at 25 °C /extrapolated/
• XLogP3: 4.4
• XLogP3-AA: 4.4

Custom Q&A

What is the molecular formula of dibenzothiophene?

The molecular formula of dibenzothiophene is C12H8S.

What is the molecular weight of dibenzothiophene?

The molecular weight of dibenzothiophene is 184.26 g/mol.

What are some synonyms for dibenzothiophene?

Some synonyms for dibenzothiophene are diphenylene sulfide, Dibenzo[b,d]thiophene, and 9-Thiafluorene.

What is the IUPAC name for dibenzothiophene?

The IUPAC name for dibenzothiophene is dibenzothiophene.

What is the InChIKey for dibenzothiophene?

The InChIKey for dibenzothiophene is IYYZUPMFVPLQIF-UHFFFAOYSA-N.

What is the CAS number for dibenzothiophene?

The CAS number for dibenzothiophene is 132-65-0.

How many hydrogen bond acceptor counts are there in dibenzothiophene?

There is 1 hydrogen bond acceptor in dibenzothiophene.

What is the topological polar surface area of dibenzothiophene?

The topological polar surface area of dibenzothiophene is 28.2 Ų.

What is the exact mass of dibenzothiophene?

The exact mass of dibenzothiophene is 184.03467143 g/mol.

What is the role of dibenzothiophene mentioned in the description?

Dibenzothiophene has a role as a keratolytic drug according to the description.