Thiophene, 2-(phenylethynyl)-
Basic information
- CAS
4805-17-8- Standard SMILES
C(#Cc1cccs1)c1ccccc1- InChIKey
VFSMPIIWVPBPLL-UHFFFAOYSA-N- Molecular formula
- C12H8S
- Average molar mass
- 184.26 g/mol
- Monoisotopic mass
- 184.03467143
Names & identifiers
- Preferred name
- Thiophene, 2-(phenylethynyl)-
- IUPAC
- 2-(2-phenylethynyl)thiophene
- English name
- Thiophene, 2-(2-phenylethynyl)-
- Molecular formula
- C12H8S
- Molecular weight
- 184.26
Names & synonyms
2-(Phenylethynyl)thiophene4805-17-8Thiophene, 2-(phenylethynyl)-DTXSID60197400RefChem:385242DTXCID301198912-(2-phenylethynyl)thiophene2-Phenylethynyl-thiophene1-(2-thienyl)-2-phenylacetyleneMFCD00757537ZINC1022579ZINC01022579
Show more names
2(phenylethynyl)thiopheneSCHEMBL696342SCHEMBL25306152-(2-phenyl-ethynyl)-thiopheneTHIOPHENE2(PHENYLETHYNYL)VFSMPIIWVPBPLL-UHFFFAOYSA-N2(2PHENYLETHYNYL)THIOPHENEThiophene, 2-(2-phenylethynyl)-
Database identifiers
- CAS
4805-17-8- PubChem CID
- 1238176
- DTXSID
DTXSID60197400- Nikkaji
- J707.163I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 49 · 49-51 °C
- Boiling point
- 308.5 · 308.5±15.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- HS Code
- 2934999090 · 2934999090
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
- hs_code
- 2934999090
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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