HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzyl 4-hydroxyphenyl ketone
4-HYDROXYDEOXYBENZOIN · 4'-HYDROXYDEOXYBENZOIN · 4-Hydroxydesoxybenzoin · p-(Phenylacetyl)phenol · 4-HYDROXYDEOXYBENZOIN 97% · Benzyl p-hydroxyphenyl ketone · 4-HYDROXYPHENYL BENZYL KETONE · Benzyl 4-hydroxyphenyl ketone
Identifiers & Physical Properties
| CAS No. | 2491-32-9 |
|---|---|
| Molecular formula | C14H12O2 |
| Average molar mass | 212.24 g/mol |
| Monoisotopic mass | 212.08372962 g/mol |
| SMILES | O=C(Cc1ccccc1)c1ccc(O)cc1 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| PubChem CID | 75607 |
| ChEMBL | CHEMBL1904584 |
| ChEBI | CHEBI:192647 |
| EC No. | 219-654-5 |
| DTXSID | DTXSID30179617 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 223 |
| Melting point | 148-151 °C (lit.) |
| Boiling point | 403.3±20.0 °C(Predicted) |
| Density | 1.178±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 8.12±0.15(Predicted) |
| Color | White to Orange to Green |
| InChI | 1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)C(=O)Cc2ccccc2 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| Customs code | 29145000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 40 reports by companies from 3 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29145000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Preparation & Synthesis
Preparation
– Obtained by reaction of phenylacetic acid with phenol, in the presence of zinc chloride (Nencki reaction), in the presence of zinc chloride and phosphorous oxychloride for 24 h at r.t. (75%) ; in the presence of polyphosphoric acid in a boiling water bath for 15 min (28%) or at 100° (19%) ; in the presence of boron trifluoride at 80° for 2 h (87%) ; in the presence of boron trifluoride etherate under argon on a water bath for 1.5 h (75%).