Basic information
- CAS
704-38-1- Standard SMILES
O=C(c1cccs1)c1cccs1- InChIKey
GUTQMBQKTSGBPQ-UHFFFAOYSA-N- Molecular formula
- C9H6OS2
- Average molar mass
- 194.3 g/mol
- Monoisotopic mass
- 193.98600716
Names & identifiers
- Preferred name
- 2-Thienyl ketone
- IUPAC
- dithiophen-2-ylmethanone
- English name
- BIS(2-THIENYL) KETONE
- Molecular formula
- C9H6OS2
- Molecular weight
- 194.27
Names & synonyms
704-38-1Methanone, di-2-thienyl-Di-2-thienyl ketone2-Thienyl ketonedi-2-ThienylmethanoneDTXSID50220670NSC 36725NSC 201397RefChem:267294DTXCID80143161GUTQMBQKTSGBPQ-UHFFFAOYSA-NDi(thiophen-2-yl)methanone
Show more names
SKL055DI2-THIENYLMETHANONEDI-2-THIENYLCARBONYLDITHIEN-2-YLMETHANONE2-(2-THENOYL)THIOPHENEDi-2-thienyl Ketone >98%
BIS(2-THIENYL) KETONEdithiophen-2-ylmethanoneTiotropium EP Impurity FMFCD00052096bis(thiophen-2-yl)methanoneDi(2-thienyl)methanoneMaybridge1_007835Di-2-thienyl ketone, 97%
Database identifiers
- CAS
704-38-1- PubChem CID
- 69713
- DTXSID
DTXSID50220670- UNII
- 6VH2TXT76G
- EC Number
- 640-504-3
- Nikkaji
- J48.830E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 90 · 90-94 °C(lit.)
- Boiling point
- 300.73 °C · 300.73°C (rough estimate)
- Density
- 1.3731 · 1.3731 (rough estimate)
- refractive index
- 1.597 · 1.5970 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- BRN
- 129168 · 129168
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
- InChIKey
- GUTQMBQKTSGBPQ-UHFFFAOYSA-N
- SMILES
- O=C(c1cccs1)c2cccs2
- CAS DataBase Reference
- 704 · 704-38-1(CAS DataBase Reference)
- UNSPSC Code
- 41116107 · 41116107
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)
Safety data
- wgk
- 3
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesBis(2-thienyl) Ketone (Tiotropium EP Impurity F) can be used in the synthesis of antitumor agents via the formation of hydantoins. Also is an impurity in the synthesis of Tiotropium Bromide (T444850), a muscarinic receptor antagonist. Bronchodilator.
Upstream & downstream products
Upstream raw materials
Related reactions
9 records
Compound notes
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