Basic information
- CAS
15084-15-8- Standard SMILES
O=c1ccccc(Br)c1O- InChIKey
ZWZVMMDEDBKUEC-UHFFFAOYSA-N- Molecular formula
- C7H5BrO2
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.94729
Names & identifiers
- Preferred name
- 3-Bromotropolone
- IUPAC
- 3-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
- English name
- 3-BROMO-2-HYDROXY-2,4,6-CYCLOHEPTATRIEN-1-ONE
- Molecular formula
- C7H5BrO2
- Molecular weight
- 201.02
Names & synonyms
3-Bromotropolone3-Bromo-2-hydroxy-2,4,6-cycloheptatrien-1-one2,4,6-CYCLOHEPTATRIEN-1-ONE, 3-BROMO-2-HYDROXY-NSC 148893BRN 2042661DTXSID501966294-08-00-00164 (Beilstein Handbook Reference)RefChem:93271DTXCID40119120ZWZVMMDEDBKUEC-UHFFFAOYSA-N4584-68-33-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
Show more names
NSC32258SCHEMBL8463817SCHEMBL9644468CHEMBL1253551NSC-32258NSC148893NSC-1488932,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-
Database identifiers
- CAS
15084-15-8、4584-68-3- PubChem CID
- 20718
- DTXSID
DTXSID50196629- ChEMBL
CHEMBL1253551- Nikkaji
- J57.873H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 190 · 190-191 °C(Solv: ethanol (64-17-5))
- Boiling point
- 268.5 · 268.5±40.0 °C(Predicted)
- Density
- 1.862 · 1.862±0.06 g/cm3(Predicted)
- pka
- 5.35 · 5.35±0.40(Predicted)
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
Related reactions
4 records
Compound notes
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