Propiophenone, 3'-bromo-2'-hydroxy-
Basic information
- CAS
17764-91-9- Standard SMILES
CCC(=O)c1cccc(Br)c1O- InChIKey
BGTYULWRWLOCQS-UHFFFAOYSA-N- Molecular formula
- C9H9BrO2
- Average molar mass
- 229.07 g/mol
- Monoisotopic mass
- 227.97859
Names & identifiers
- Preferred name
- Propiophenone, 3'-bromo-2'-hydroxy-
- IUPAC
- 1-(3-bromo-2-hydroxyphenyl)propan-1-one
- English name
- 1-(3-Bromo-2-hydroxyphenyl)-1-propanone
- Molecular formula
- C9H9BrO2
- Molecular weight
- 229.07
Names & synonyms
17764-91-9Propiophenone, 3'-bromo-2'-hydroxy-DTXSID20170355RefChem:375305DTXCID30928461-(3-bromo-2-hydroxyphenyl)-1-propanone1-(3-bromo-2-hydroxyphenyl)propan-1-oneSCHEMBL27673463MFCD18391551Propiophenone, 3'-bromo-2'-hydroxy-,1-Propanone, 1-(3-bromo-2-hydroxyphenyl)-
Database identifiers
- CAS
17764-91-9- PubChem CID
- 140281
- DTXSID
DTXSID20170355
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Melting point
- 55 · 55–56°C
- Boiling point
- 268.9 · 268.9±25.0 °C(Predicted)
- Density
- 1.506 · 1.506±0.06 g/cm3(Predicted)
- pka
- 6.71 · 6.71±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Preparation methods
PreparationObtained by Fries rearrangement of o-bromophenyl propionate with titanium tetrachloride at 110° for 30 min (29%).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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