3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
Basic information
- CAS
644-34-8- Standard SMILES
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1- InChIKey
ATKADZVINWFQOE-UHFFFAOYSA-N- Molecular formula
- C16H12O3
- Average molar mass
- 252.26 g/mol
- Monoisotopic mass
- 252.07864424
Names & identifiers
- Preferred name
- 3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
- English name
- 3,4-Methylenedioxychalcone
- Molecular formula
- C16H12O3
- Molecular weight
- 252.26
Names & synonyms
3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-oneMFCD00022990MLS002638230NSC 11863;Piperonylideneacetophenone3,4-methylenedioxy chalcone3,4-(Methylenedioxy)chalconeSCHEMBL5147081CHEMBL1720671SCHEMBL30382530HMS3078N09AKOS030240753NCGC00161441-02
Show more names
D729D 729D-729RARECHEM AM UC 0313Piperonal acetophenone3,4-Methylenedioxychalconeα-Piperonylideneacetophenoneβ-(1,3-Benzodioxole-5-yl)acrylophenonePhenyl[3,4-(methylenebisoxy)styryl] ketone3-(1,3-BENZODIOXOL-5-YL)-1-PHENYLPROP-2-EN-1-ONE
SMR001547719B49833-(1,3-benzodioxol-5-yl)-1-phenyl-prop-2-en-1-one(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
Database identifiers
- CAS
644-34-8- PubChem CID
- 95472
- DTXSID
DTXSID601236323- ChEMBL
CHEMBL1720671
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
Physicochemical properties
- Melting point
- 120 to · 120.0 to 124.0 °C
- Boiling point
- 409.9 · 409.9±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- form
- powder to crystal
- color
- White to Yellow to Green
- FDA UNII
- 6 FWK44X · MCQ6FWK44X
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- RTECS
- 5572629 · UD5572629
- HS Code
- 2932990090 · 2932990090
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
- rtecs
- UD5572629
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses3-(1,3-benzodioxolane-5-yl)-1-phenyl-2-propenyl-1-one is a ketone derivative that can be used as an organic reagent.
Upstream & downstream products
Upstream raw materials
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