Basic information
- CAS
239-35-0- Standard SMILES
c1ccc2c(c1)ccc1c3ccccc3sc21- InChIKey
YEUHHUCOSQOCIX-UHFFFAOYSA-N- Molecular formula
- C16H10S
- Average molar mass
- 234.3 g/mol
- Monoisotopic mass
- 234.05032132
Overview
Benzo[b]naphtho[2,1-d]thiophene is an organic heterotricyclic compound and an organosulfur heterocyclic compound.
Names & identifiers
- Preferred name
- Benzo(b)naphtho(2,1-d)thiophene
- IUPAC
- naphtho[1,2-b][1]benzothiole
- English name
- Benzo(b)naphtho(2,1-d)thiophene
- Molecular formula
- C16H10S
- Molecular weight
- 234.32
Names & synonyms
Show more names
Database identifiers
- CAS
239-35-0- PubChem CID
- 9198
- DTXSID
DTXSID8075205- ChEBI
CHEBI:177498- UNII
- TSV456A44D
- EC Number
- 205-948-0
- Nikkaji
- J193.685I
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 188 · 188-190 °C (lit.)
- Boiling point
- 434.3 · 434.3±14.0 °C(Predicted)
- Density
- 1.292 · 1.292±0.06 g/cm3(Predicted)
- solubility
- 2.5 %, · chloroform: soluble2.5%, clear to very slightly hazy, colorless to faint yellow or tan
- form
- solid
- InChI
- 1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H
- InChIKey
- YEUHHUCOSQOCIX-UHFFFAOYSA-N
- SMILES
- c1ccc2c(c1)ccc3c4ccccc4sc23
- FDA UNII
- 456 A44D · TSV456A44D
- IARC
- 3 · 3 (Vol. 103) 2013
- EPA Substance Registry System
- 2 · Benzo[b]naphtho[2,1-d]thiophene (239-35-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards Summary
There is no data available on cancer in humans. There is limited evidence of carcinogenicity in experimental animals. Benzo(b)naphtho(2,1-d)thiophene is not classifiable as to its carcinogenicity in humans. [IARC, Vol. 103, 2013] May cause skin and eye irritation; [MSDSonline] Classified as a heterocyclic aromatic compound; [HSDB] See POLYCYCLIC AROMATIC HYDROCARBONS.
Toxicology
Carcinogen Classification
Benzo[b]naphtho[2,1-d]thiophene
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 103: (2013) Bitumens and Bitumen Emissions, and some N- and S-Heterocyclic Aromatic Hydrocarbons
2013
2011
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses1,2-Benzodiphenylene sulfide has been used in direct screening of sediment samples for polycyclic aromatic hydrocarbons by flow manifold coupled on-line to a fluorimetric detector.
General Description1,2-benzodiphenylene sulfide is a rare constituent of coal tar. Photodeoxygenation of 1,2-benzodiphenylene sulfoxide, generates an intermediate capable of oxidizing the solvent benzene to phenol. Liquid-phase photolysis of 1,2-benzodiphenylene sulfide to generate atomic oxygen [O(3P)] or an equivalent active oxygen species has been reported.
Suppliers17 total
Additional notes
DefinitionChEBI: Benzo[b]naphtho[2,1-d]thiophene is an organosulfur heterocyclic compound and an organic heterotricyclic compound.
Related reactions
No reaction records under the current filter.
Compound notes
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