1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
Basic information
- CAS
1469-94-9- Standard SMILES
O=C(CC(=O)c1ccccc1O)c1ccccc1- InChIKey
OABFIJGAEVKMJP-UHFFFAOYSA-N- Molecular formula
- C15H12O3
- Average molar mass
- 240.25 g/mol
- Monoisotopic mass
- 240.07864424
Overview
1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione is a member of dihydrochalcones.
Names & identifiers
- Preferred name
- 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
- IUPAC
- 1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione
- English name
- 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
- Molecular formula
- C15H12O3
- Molecular weight
- 240.25
Names & synonyms
1469-94-91-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione1,3-Propanedione, 1-(2-hydroxyphenyl)-3-phenyl-DTXSID3061714RefChem:415712DTXCID40347821-(2-hydroxyphenyl)-3-phenylpropane-1,3-dioneo-Hydroxydibenzoylmethane2-HydroxydibenzoylmethaneMFCD00043495NSC6319751-(2-hydroxyphenyl)-3-phenyl-propane-1,3-dione
Show more names
TIMTEC-BB SBB00800943-Bromophenyl&isocyanate2-(3-Oxo-3-phenylpropanoyl)phenolBenzoyl (2-hydroxybenzoyl)methane1-(2-hydroxyphenyl)-3-phenyl-3-propanedione1-Phenyl-3-(2-hydroxyphenyl)propane-1,3-dione1-Phenyl-3-(2-hydroxyphenyl)-1,3-propanedione
NSC31881NSC 31881TimTec1_005149Oprea1_711319SCHEMBL1548899SCHEMBL29702370CHEBI:1135592'-hydroxy-beta-oxodihydrochalcone
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 120 · 120-122 °C (lit.)
- Boiling point
- 421 · 421.0±25.0 °C(Predicted)
- Density
- 1.23 · 1.230±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 7.8 · 7.80±0.30(Predicted)
- InChI
- 1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2
- InChIKey
- OABFIJGAEVKMJP-UHFFFAOYSA-N
- SMILES
- Oc1ccccc1C(=O)CC(=O)c2ccccc2
- CAS DataBase Reference
- 1469 · 1469-94-9(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · 1,3-Propanedione, 1-(2-hydroxyphenyl)-3-phenyl- (1469-94-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2914501900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Propanedione, 1-(2-hydroxyphenyl)-3-phenyl-: INACTIVE
Applications
Uses1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione is a chalcone. It has been isolated from the stem bark of Millettia ovalifolia and the root bark of Pongamia pinnata. It can be prepared by the benzoylation of ortho-hydroxyacetophenone in pyridine. It has been reported to crystallize in the triclinic space group. It exists in two enolic tautomeric forms in which the hydroxyl and phenolic protons are linked to the ketonic oxygen atom via hydrogen bonds. It forms (1:1) inclusion compounds by reacting with formaldehyde in the presence of various 1-arylpiperazines.
General Description1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione is a chalcone. It has been isolated from the stem bark of Millettia ovalifolia and the root bark of Pongamia pinnata. It can be prepared by the benzoylation of ortho-hydroxyacetophenone in pyridine. It has been reported to crystallize in the triclinic space group. It exists in two enolic tautomeric forms in which the hydroxyl and phenolic protons are linked to the ketonic oxygen atom via hydrogen bonds. It forms (1:1) inclusion compounds by reacting with formaldehyde in the presence of various 1-arylpiperazines.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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