Basic information
- CAS
21985-06-8- Standard SMILES
O=C(C#Cc1ccccc1)c1ccc(Br)s1- InChIKey
BDZVJNAMFSMNBB-UHFFFAOYSA-N- Molecular formula
- C13H7BrOS
- Average molar mass
- 291.16 g/mol
- Monoisotopic mass
- 289.9401
Names & identifiers
- Preferred name
- 2-Propyn-1-one, 1-(5-bromo-2-thienyl)-3-phenyl-
- IUPAC
- 1-(5-bromothiophen-2-yl)-3-phenylprop-2-yn-1-one
Names & synonyms
BRN 15735592-Propyn-1-one, 1-(5-bromo-2-thienyl)-3-phenyl-DTXSID101764021-(5-Bromo-2-thienyl)-3-phenyl-2-propyn-1-one21985-06-85-17-10-00428 (Beilstein Handbook Reference)RefChem:266469DTXCID00988931-(5-bromothiophen-2-yl)-3-phenylprop-2-yn-1-one
Database identifiers
- CAS
21985-06-8- PubChem CID
- 210951
- DTXSID
DTXSID10176402
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 321
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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