HuagongsheHuagongshe Chemistry Print Report · For research reference only
Chalcone
(E)-CHALCONE · BENZALACETOPHENONE · cone · BENZYLIDENEACETOPHENONE · 1,3-DIPHENYL-2-PROPEN-1-ONE · CHALKONE · 1,3-DIPHENYL-2-PROPENONE · 1,3-DIPHENYLPROP-2-EN-1-ONE
Identifiers & Physical Properties
| CAS No. | 614-47-1 |
|---|---|
| Molecular formula | C15H12O |
| Average molar mass | 208.25 g/mol |
| Monoisotopic mass | 208.088815 g/mol |
| SMILES | O=C(/C=C/c1ccccc1)c1ccccc1 |
| InChIKey | DQFBYFPFKXHELB-VAWYXSNFSA-N |
| PubChem CID | 637760 |
| ChEMBL | CHEMBL7976 |
| ChEBI | CHEBI:27618 |
| EC No. | 202-330-2 |
| DTXSID | DTXSID20873536 |
Chemical & Physical Properties
| XLogP | 3.1 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 3 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 242 |
| LogP (partition coefficient) | 4.018 |
| Boiling point | 346.50 °C. @ 760.00 mm Hg208 °C25 mm Hg(lit.) |
| Melting point | 57.5 °C55-59 °C |
| Vapor pressure | 0.000107 [mmHg] |
| Physical Description | Yellow powder[Alfa Aesar MSDS]Solid |
| Kovats Retention Index | 1970.6 |
| Density | 1.0712 |
| Refractive index | 1.5361 (estimate) |
| Flash point | >230 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly)Soluble in chloroform, ether, benzene, and ethanol (slightly). Insoluble in water. |
| Physical state | Solid |
| Color | Pale Yellow |
| Odor | at 100.00 %. floral balsam herbal |
| Odor type | floral |
| Merck | 14,2037 |
| BRN | 509985 |
| InChI | 1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ |
| InChIKey | DQFBYFPFKXHELB-VAWYXSNFSA-N |
| SMILES | [H]\C(=C(\[H])C(=O)c1ccccc1)c2ccccc2 |
| LogP (partition coefficient) | 4.013 (est) |
| CAS DataBase Reference | 614-47-1(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 5S5A2Q39HX |
| NIST Chemistry Reference | Benzalacetophenone(614-47-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 22-36/37 |
| Safety statements (S) | 22-36/37/39-45 |
| Water hazard class (WGK) | 3 |
| RTECS number | UD5576750 |
| Customs code | 29143990 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 72 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports. |
|---|---|
| Regulatory information | Chemical: 2-Propen-1-one, 1,3-diphenyl-2-Propen-1-one, 1,3-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | Causes other liver changes and multiple enzyme effects in acute intraperitoneal studies of miceOral lethal-dose (rat) > 500 mg/kg[RTECS] A skin irritant[Merck Index] A skin and strong eye irritantToxic by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)Acute Tox. 4 (86.7%)Eye Irrit. 2 (88.9%)STOT SE 3 (86.7%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | UD5576750 |
| Customs code | 29143990 |
| Risk statements (R) | 22-36/37 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 22-36/37/39-45 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H319-H335 |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P270-P271-P301+P312-P305+P351+P338 |
Applications & Uses
Description
trans-Chalcone is an open chain flavonoid that may prevent lung and forestomach cancer.
Uses
trans-Chalcone is a positive allosteric modulator of α7 nicotinic acetylcholine receptors and exhibits antioxidant activity.
General Description
trans-Chalcone is an open chain flavonoid that may prevent lung and forestomach cancer.
Preparation & Synthesis
Preparation
trans-Chalcones have been obtained in good yields and selectivities following an environmentally friendly methodology by using montmorillonite KSF as a reusable heterogeneous catalyst.Clay-catalysed solventless synthesis of trans-chalcones