Basic information
- CAS
33709-29-4- Standard SMILES
CC(=O)c1cc(O)c(O)c(O)c1- InChIKey
IBKQQKPQRYUGBJ-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Names & identifiers
- Preferred name
- 3',4',5'-Trihydroxyacetophenone
- IUPAC
- 1-(3,4,5-trihydroxyphenyl)ethanone
- English name
- 1-(3,4,5-trihydroxyphenyl)ethanone
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
33709-29-4ACETOPHENONE, 3,4,5-TRIHYDROXY-DTXSID40187389RefChem:1065380DTXCID001098803',4',5'-Trihydroxyacetophenone1-(3,4,5-trihydroxyphenyl)ethanone1-(3,4,5-trihydroxyphenyl)ethan-1-one3,4,5-TrihydroxyacetophenoneEthanone,1-(3,4,5-trihydroxyphenyl)-MFCD01673354BRN 2446387
Show more names
Ethanone, 1-(3,4,5-trihydroxyphenyl)-
SCHEMBL96069CHEMBL228050SCHEMBL110418751-(345-Trihydroxyphenyl)ethanoneEBC-12945AKOS025400909AS-62771FT158876
Database identifiers
- CAS
33709-29-4- PubChem CID
- 36586
- DTXSID
DTXSID40187389- ChEMBL
CHEMBL228050- Nikkaji
- J55.062K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 168
Physicochemical properties
- Melting point
- 187 · 187–188°C
- Boiling point
- 461.3 · 461.3±45.0 °C(Predicted)
- Density
- 1.446 · 1.446±0.06 g/cm3(Predicted)
- pka
- 7.85 · 7.85±0.23(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
PreparationPreparation by reaction of aluminium chloride on gallacetophenone trimethyl ether in refluxing chlorobenzene (71%).
Suppliers5 total
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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