Basic information
- CAS
956-04-7- Standard SMILES
O=C(C=Cc1ccc(Cl)cc1)c1ccccc1- InChIKey
ABGIIXRNMHUKII-UHFFFAOYSA-N- Molecular formula
- C15H11ClO
- Average molar mass
- 242.7 g/mol
- Monoisotopic mass
- 242.0498427
Names & identifiers
- Preferred name
- 4-Chlorobenzalacetophenone
- IUPAC
- 3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
- English name
- 4-Chlorochalcone
- Molecular formula
- C15H11ClO
- Molecular weight
- 242.7
Names & synonyms
4-chlorobenzalacetophenone3-(4-Chlorophenyl)-1-phenyl-2-propen-1-oneSCHEMBL197311ABGIIXRNMHUKII-UHFFFAOYSA-NDTXSID601316668STR082393-(4-Chloro-phenyl)-1-phenyl-propenoneSY061663DB-057595(E)-3-(4-chlorophenyl)-1-phenyl-2-propen-1-one(E)-3-(4-CHLOROPHENYL)-1-PHENYLPROP-2-EN-1-ONE4-Chlorchalkon
Show more names
4-chloro-chalconp-chlorochalcone4-Chlorochalcone4-Chlorochalcone, 98+%4-chlorostyrylphenylketoneω-(p-Chlorobenzal)acetophenoneβ-(4-Chlorophenyl)acrylophenone
Database identifiers
- CAS
956-04-7- PubChem CID
- 95340
- DTXSID
DTXSID601316668
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 113 · 113-117 °C (lit.)
- Boiling point
- 345.7 °C · 345.7°C (rough estimate)
- Density
- 1.1255 · 1.1255 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- storage temp.
- Store at room temperature
- form
- solid
- Appearance
- Off-white to light yellow Solid
- BRN
- 1105953 · 1105953
- InChI
- InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H
- InChIKey
- ABGIIXRNMHUKII-UHFFFAOYSA-N
- SMILES
- C(C1=CC=CC=C1)(=O)C=CC1=CC=C(Cl)C=C1
- CAS DataBase Reference
- 956 · 956-04-7(CAS DataBase Reference)
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- UD5572994
- hs_code
- 2914790090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Chlorochalcone belongs to the ketone derivative class and can be used as a pharmaceutical synthesis intermediate.
Uses4-Chlorochalcone is a chalcone derivative. Its crystals exhibit monoclinic system with space group P21/c. It can undergo conjugate addition reaction with pyrrole in the presence of AlKIT-5 (mesoporous 3D aluminosilicate catalyst) to form the corresponding C2-alkylated pyrrole derivatives.
General Description4-Chlorochalcone is a chalcone derivative. Its crystals exhibit monoclinic system with space group P21/c. It can undergo conjugate addition reaction with pyrrole in the presence of AlKIT-5 (mesoporous 3D aluminosilicate catalyst) to form the corresponding C2-alkylated pyrrole derivatives.
Upstream & downstream products
Downstream products
Suppliers47 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
普善实业（陕西）有限公司
Related reactions
3 records
Compound notes
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