4,2'-Dihydroxy-3-methoxychalcone
Basic information
- CAS
104236-73-9- Standard SMILES
COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O- InChIKey
NGQQEEYHKPKSER-SOFGYWHQSA-N- Molecular formula
- C16H14O4
- Average molar mass
- 270.28 g/mol
Names & identifiers
- Preferred name
- 4,2'-Dihydroxy-3-methoxychalcone
- IUPAC
- (E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
- English name
- 3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)-2-propen-1-one
- Molecular formula
- C16H14O4
- Molecular weight
- 270.28
Names & synonyms
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one4,2'-DIHYDROXY-3-METHOXYCHALCONERefChem:1069215220430-82-02',4-Dihydroxy-3-methoxychalcone(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-oneMFCD03788903CHEMBL130640104236-73-93-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-oneorb3028856SCHEMBL3396591
Show more names
3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)-2-propen-1-one(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hy‐ droxyphenyl)prop-2-en-1-one
SCHEMBL29427953NGQQEEYHKPKSER-SOFGYWHQSA-NDTXSID3013692702',4-dihydroxy-3-methoxy-chalconeBDBM50042983NSC 94615AKOS027320151EBC-609400
Database identifiers
- CAS
104236-73-9- ChEMBL
CHEMBL130640- EC Number
- 681-911-6
- Nikkaji
- J566.620A
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 130 · 130-132 °C(Solvent: Ethanol)
- Boiling point
- 469.237 · 469.237±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.776 · 7.776±0.30(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…