HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,4,4'-Trihydroxydeoxybenzoin
1-(2,4-DIHYDROXYPHENYL)-2-(4-HYDROXYPHENYL)ETHAN-1-ONE · 2',4'-Dihy · OTAVA-BB BB7020210418 · Ipriflavone Impurity 13 · 2,4,4'-Trihydroxydeoxybenzoin · 2,4-Dihydroxyphenyl 4'-hydroxybenzyl ketone · 1-(2,4-DIHYDROXY-PHENYL)-2-(4-HYDROXY-PHENYL)-ETH · 2',4'-Dihydroxy-2-(4-hydroxyphenyl)acetophenone,97%
Identifikatoren & physikalische Daten
| CAS No. | 17720-60-4 |
|---|---|
| Summenformel | C14H12O4 |
| Durchschnittliche Molmasse | 244,24 g/mol |
| Monoisotopische Masse | 244,07355886 g/mol |
| SMILES | O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O |
| InChIKey | KLFCJXAPIFIIFR-UHFFFAOYSA-N |
| PubChem CID | 640096 |
| ChEMBL | CHEMBL193200 |
| EC No. | 685-504-4 |
| DTXSID | DTXSID00348696 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 284 |
| LogP (Verteilungskoeffizient) | 2.54 |
| Schmelzpunkt | 192 °C |
| Siedepunkt | 499.0±14.0 °C(Predicted) |
| Dichte | 1.380 |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.62±0.35(Predicted) |
| InChI | InChI=1S/C14H12O4/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,15-16,18H,7H2 |
| InChIKey | KLFCJXAPIFIIFR-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(O)C=C1O)CC1=CC=C(O)C=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (90.9%) |
| R-Sätze (R) | 43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37 |
Herstellung & Synthese
synthetische
Preparation by reaction of p-hydroxyphenylacetic acid with resorcinol in the presence of boron trifluoride etherate under argon on a water bath for 1 h (98%), at 100° for 1 h (70%) or for 15 min (40%).