Basic information
- CAS
3051-27-2- Standard SMILES
CC(=O)CC(=O)c1cccs1- InChIKey
BSXCLFYNJYBVPM-UHFFFAOYSA-N- Molecular formula
- C8H8O2S
- Average molar mass
- 168.21 g/mol
- Monoisotopic mass
- 168.02450067
Names & identifiers
- Preferred name
- Thenoylacetone
- IUPAC
- 1-thiophen-2-ylbutane-1,3-dione
- English name
- 1-thiophen-2-ylbutane-1,3-dione
- Molecular formula
- C8H8O2S
- Molecular weight
- 168.21
Names & synonyms
1-(thiophen-2-yl)butane-1,3-dione1,3-Butanedione, 1-(2-thienyl)-1-(2-Thienyl)-1,3-butanedioneThenoylacetone2-ThenoylacetoneVT2LIU0K18NSC 80371NSC-80371UNII-VT2LIU0K18DTXSID3062815RefChem:189169DTXCID9038210
Show more names
1-(Thiophen-2-yl)-1,3-butanedione
BSXCLFYNJYBVPM-UHFFFAOYSA-NLETACRPMWJONLI-WAYWQWQTSA-N3051-27-21-(2-thienyl)butane-1,3-dione1-thiophen-2-ylbutane-1,3-dioneNSC80371MFCD000545311, 1-(2-thienyl)-
Database identifiers
- CAS
3051-27-2- PubChem CID
- 76453
- DTXSID
DTXSID3062815- UNII
- VT2LIU0K18
- Nikkaji
- J102.266K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 62.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Boiling point
- 291 ℃ · 291℃
- Density
- 1.196 · 1.196
- Flash point
- 130 ℃ · 130℃
- form
- solid
- InChI
- 1S/C8H8O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
- InChIKey
- BSXCLFYNJYBVPM-UHFFFAOYSA-N
- SMILES
- O=C(CC(C)=O)C1=CC=CS1
- FDA UNII
- 2 LIU0K18 · VT2LIU0K18
- EPA Substance Registry System
- 1 · 1,3-Butanedione, 1-(2-thienyl)- (3051-27-2)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- Risk Statements
- 36 · 36
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
- wgk
- WGK 3
- tsca
- TSCA listed
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Butanedione, 1-(2-thienyl)-: INACTIVE
Suppliers7 total
上海澜克医药科技有限公司021-52216295 lankepharma · [email protected]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
湖北偕丰医药科技有限公司2383948258 19172820304 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
扬州摩笛尔电子材料有限公司13761402923 19975033992 · [email protected]
Related reactions
4 records
Compound notes
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