Benzothiazole, 5-acetyl-2-phenyl-
Basic information
- CAS
37554-60-2- Standard SMILES
CC(=O)c1ccc2sc(-c3ccccc3)nc2c1- InChIKey
VMFVHQCMVQSENS-UHFFFAOYSA-N- Molecular formula
- C15H11NOS
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.05613515
Names & identifiers
- Preferred name
- Benzothiazole, 5-acetyl-2-phenyl-
- IUPAC
- 1-(2-phenyl-1,3-benzothiazol-5-yl)ethanone
- English name
- 2-Phenyl-5-acetylbenzothiazole
- Molecular formula
- C15H11NOS
- Molecular weight
- 253.32
Names & synonyms
2-Phenyl-5-acetylbenzothiazole37554-60-2BRN 1076931BENZOTHIAZOLE, 5-ACETYL-2-PHENYL-Ethanone, 1-(2-phenyl-5-benzothiazolyl)-DTXSID70190987RefChem:328217DTXCID101134781-(2-phenyl-1,3-benzothiazol-5-yl)ethan-1-oneDB-2613955-Acetyl-2-phenylbenzothiazole
Database identifiers
- CAS
37554-60-2- PubChem CID
- 37775
- DTXSID
DTXSID70190987- Nikkaji
- J41.965F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Boiling point
- 423.8 · 423.8±37.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- -0.3 · -0.30±0.10(Predicted)
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Compound notes
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