Basic information
- CAS
67210-65-5- Standard SMILES
O=c1oc2ccc(Br)cc2cc1-c1ccncc1- InChIKey
GGVUGCIQDIGPSB-UHFFFAOYSA-N- Molecular formula
- C14H8BrNO2
- Average molar mass
- 302.12 g/mol
- Monoisotopic mass
- 300.97384
Names & identifiers
- Preferred name
- Coumarin, 6-bromo-3-(4-pyridyl)-
- IUPAC
- 6-bromo-3-pyridin-4-ylchromen-2-one
- English name
- 6-Bromo-3-(4-pyridyl)-2H-1-benzopyran-2-one
- Molecular formula
- C14H8BrNO2
- Molecular weight
- 302.12
Names & synonyms
6-Bromo-3-(4-pyridyl)coumarin67210-65-5COUMARIN, 6-BROMO-3-(4-PYRIDYL)-DTXSID00217530RefChem:334453DTXCID501400216-bromo-3-(pyridin-4-yl)-2H-chromen-2-one6-Bromo-3-(pyridin-4-yl)-2H-1-benzopyran-2-one6-Bromo-3-(4-pyridyl)-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 6-bromo-3-(4-pyridinyl)-
Database identifiers
- CAS
67210-65-5- PubChem CID
- 49591
- DTXSID
DTXSID00217530- Nikkaji
- J67.667E
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Boiling point
- 478.3 · 478.3±45.0 °C(Predicted)
- Density
- 1.601 · 1.601±0.06 g/cm3(Predicted)
- pka
- 4.88 · 4.88±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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