2,2,4-Trihydroxychalcone
Basic information
- CAS
26962-50-5- Standard SMILES
O=C(C=Cc1ccccc1O)c1ccc(O)cc1O- InChIKey
MACMAADVRVVHBD-UHFFFAOYSA-N- Molecular formula
- C15H12O4
- Average molar mass
- 256.25 g/mol
- Monoisotopic mass
- 256.07355886
Overview
2',4',2-Trihydroxychalcone has been reported in Soymida febrifuga and Glycyrrhiza glabra with data available.
Names & identifiers
- Preferred name
- 2,2,4-Trihydroxychalcone
- IUPAC
- 1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
- English name
- 2,2',4'-Trihydroxychalcone
- Molecular formula
- C15H12O4
- Molecular weight
- 256.25
Names & synonyms
2,2,4-trihydroxychalconeDTXSID001313428RefChem:440708DTXCID301743252SCHEMBL322102SCHEMBL29929576NCI60_012182DB-0470702,2',4'-Trihydroxychalcone2’,4’,2-trihydroxychalcone2,2',4'-Trihydroxychalcone AldrichCPR2’,4’-dihydroxy-3-(o-hydroxyphenyl)-acrylophenon
Show more names
1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)-2-propen-1-on1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)-2-propen-1-one2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)-
Database identifiers
- CAS
26962-50-5- PubChem CID
- 213726
- DTXSID
DTXSID001313428
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 193 · 193-194°C
- form
- solid
- InChI
- InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H
- InChIKey
- MACMAADVRVVHBD-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(O)C=C1O)(=O)C=CC1=CC=CC=C1O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Skin Sens. 1
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
- Toxicity
- mammal (species unspecified),LD50,unreported,632mg/kg (632mg/kg),Pharmaceutical Chemistry Journal Vol. 20, Pg. 406, 1986.
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
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Compound notes
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