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Cas Database |
| Name |
2,4,6-Trihydroxyphenyl-4'-hydroxybenzyl ketone |
EINECS | N/A |
| CAS No. | 15485-65-1 | Density | 1.484 g/cm3 |
| PSA | 97.99000 | LogP | 1.93440 |
| Solubility | N/A | Melting Point |
240-245 °C (dec.) |
| Formula | C14H12O5 | Boiling Point | 509.389 °C at 760 mmHg |
| Molecular Weight | 260.246 | Flash Point | 275.957 °C |
| Transport Information | N/A | Appearance | Tan Solid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone;Acetophenone, 2',4',6'-trihydroxy-2-(p-hydroxyphenyl)- (7CI,8CI);Phloroacetophenone, 2-(p-hydroxyphenyl)- (6CI);2,4,6-Trihydroxyphenyl-4'-hydroxybenzyl ketone; |
Article Data | 21 |
2,4,6-Trihydroxyphenyl-4'-hydroxybenzyl ketone Synthetic route
- 108-73-6
3,5-dihydroxyphenol
- 156-38-7
4-hydroxyphenylacetate
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate at 0℃; for 5h; | 83% |
| With boron trifluoride diethyl etherate In various solvent(s) at 90℃; for 0.0666667h; Friedel-Crafts reaction; microwave irradiation; | 67% |
| With boron trifluoride diethyl etherate at 85℃; for 1.5h; Condensation; | |
| Stage #1: 3,5-dihydroxyphenol; 4-hydroxyphenylacetate With boron trifluoride diethyl etherate at 70 - 80℃; Heating / reflux; Stage #2: In DMF (N,N-dimethyl-formamide) | |
| With boron trifluoride diethyl etherate at 85℃; for 1.5h; |
| Conditions | Yield |
|---|---|
| Stage #1: 3,5-dihydroxyphenol; 4-cyanomethylphenol With hydrogenchloride In acetic acid methyl ester at 5 - 20℃; for 19h; Hoesch reaction; Stage #2: With sodium hydroxide; ethanol; water In ethyl acetate at 75 - 101℃; for 7h; pH=4.0; Product distribution / selectivity; Heating / reflux; | 78.6% |
| With hydrogenchloride In diethyl ether at 0℃; for 24h; | 72% |
| With bis(trifluoromethanesulfonyl)amide In various solvent(s) at 90℃; for 0.0666667h; Hoesch reaction; microwave irradiation; | 65% |
- 446-72-0
5,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-on
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 60℃; | 65% |
- 19858-38-9
4,6-Dihydroxy-2-(4-hydroxy-phenyl)-benzofuran-3-one
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol |
- 1260505-68-7
C14H13NO4*ClH
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water Reflux; | |
| With hydrogenchloride; water In methanol for 12h; Reflux; Industrial scale; | 59.1 kg |
- 123-08-0
4-hydroxy-benzaldehyde
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: hydrogen 2: tetrabutylammomium bromide 3: zinc(II) chloride; hydrogenchloride / 1,2-dimethoxyethane / 10 - 20 °C / Industrial scale 4: water; hydrogenchloride / methanol / 12 h / Reflux; Industrial scale View Scheme |
- 108-73-6
3,5-dihydroxyphenol
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: zinc(II) chloride; hydrogenchloride / 1,2-dimethoxyethane / 10 - 20 °C / Industrial scale 2: water; hydrogenchloride / methanol / 12 h / Reflux; Industrial scale View Scheme |
- 14191-95-8
4-cyanomethylphenol
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: zinc(II) chloride; hydrogenchloride / 1,2-dimethoxyethane / 10 - 20 °C / Industrial scale 2: water; hydrogenchloride / methanol / 12 h / Reflux; Industrial scale View Scheme |
- 623-05-2
(4-hydroxyphenyl)methanol
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: tetrabutylammomium bromide 2: zinc(II) chloride; hydrogenchloride / 1,2-dimethoxyethane / 10 - 20 °C / Industrial scale 3: water; hydrogenchloride / methanol / 12 h / Reflux; Industrial scale View Scheme |
- 15485-65-1
2,4,4',6-tetrahydroxydeoxybenzoin
- 141-53-7
sodium formate
- 446-72-0
5,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-on
| Conditions | Yield |
|---|---|
| Stage #1: 2,4,4',6-tetrahydroxydeoxybenzoin; sodium formate With propionyl chloride In acetone at 21 - 32℃; for 1h; Stage #2: With triethylamine In acetone at 20 - 32℃; for 2.5h; Stage #3: With sulfuric acid; water In acetone at 20℃; for 16h; Product distribution / selectivity; | 94.8% |
| Stage #1: 2,4,4',6-tetrahydroxydeoxybenzoin; sodium formate With acetyl chloride In acetone at 12 - 25℃; for 2h; Stage #2: With triethylamine In acetone at 18 - 32℃; for 3h; Stage #3: With sulfuric acid; water In acetone at 20℃; for 16h; Product distribution / selectivity; | 91.7% |
| Stage #1: 2,4,4',6-tetrahydroxydeoxybenzoin; sodium formate With isobutyryl chloride In acetone at 21 - 32℃; for 2h; Stage #2: With triethylamine In acetone at 18 - 32℃; for 2.5h; Stage #3: With sulfuric acid; water In acetone at 20℃; for 16h; Product distribution / selectivity; | 90.2% |
2,4,6-Trihydroxyphenyl-4'-hydroxybenzyl ketone Specification
The Ethanone, 2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-, with the CAS registry number 15485-65-1, is also known as 2,4,6-Trihydroxyphenyl-4'-hydroxybenzyl ketone. It belongs to the product categories of Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C14H12O5 and molecular weight is 260.24. What's more, its systematic name is 2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone. It is used as genistein intermediate.
Physical properties of Ethanone, 2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)- are: (1)ACD/LogP: 2.847; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 83.02; (6)ACD/BCF (pH 7.4): 21.19; (7)ACD/KOC (pH 5.5): 815.01; (8)ACD/KOC (pH 7.4): 207.97; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 97.99 Å2; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 68.295 cm3; (15)Molar Volume: 175.385 cm3; (16)Polarizability: 27.074×10-24cm3; (17)Surface Tension: 80.08 dyne/cm; (18)Density: 1.484 g/cm3; (19)Flash Point: 275.957 °C; (20)Enthalpy of Vaporization: 80.941 kJ/mol; (21)Boiling Point: 509.389 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c(O)cc(O)cc1O)Cc2ccc(O)cc2
(2)Std. InChI: InChI=1S/C14H12O5/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,15-16,18-19H,5H2
(3)Std. InChIKey: XYMPPRJBUSAOQA-UHFFFAOYSA-N
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