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Cas Database |
| Name |
2',4',6'-Trihydroxyacetophenone monohydrate |
EINECS | 207-556-5 |
| CAS No. | 480-66-0 | Density | 1.446 g/cm3 |
| PSA | 77.76000 | LogP | 1.00600 |
| Solubility | Soluble in water. | Melting Point |
219-221 °C(lit.) |
| Formula | C8H8O4 | Boiling Point | 333.2 °C at 760 mmHg |
| Molecular Weight | 168.149 | Flash Point | 169.5 °C |
| Transport Information | N/A | Appearance | light brown solid |
| Safety | 26-36-24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Acetophenone,2',4',6'-trihydroxy- (7CI,8CI);Phloroacetophenone (6CI);1-(2,4,6-Trihydroxyphenyl)ethanone;2-Acetyl-1,3,5-trihydroxybenzene;2',4',6'-Trihydroxyacetophenone;Acetophloroglucine;Acetylphloroglucinol;NSC54927;Phloracetophene;Phloracetophenone; |
Article Data | 122 |
2',4',6'-Trihydroxyacetophenone monohydrate Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: 3,5-dihydroxyphenol; acetonitrile With hydrogenchloride; zinc(II) chloride In di-isopropyl ether at 0℃; Stage #2: With water for 2h; Reflux; | 96.2% |
| Stage #1: 3,5-dihydroxyphenol; acetonitrile With hydrogenchloride; zinc(II) chloride In diethyl ether at -20℃; for 2h; Stage #2: With water for 2h; Reflux; | 80% |
| With hydrogenchloride; zinc(II) chloride In diethyl ether for 6h; Cooling with ice; | 80.7% |
- 265975-36-8
1-(2,4,6-tris((tert-butyldimethylsilyl)oxy)phenyl)ethan-1-one
- 480-66-0
2,4,6-trihydroxyacetophenone
| Conditions | Yield |
|---|---|
| With N,N,N',N'-tetramethylguanidine In acetonitrile at 50℃; for 1h; | 92% |
| Conditions | Yield |
|---|---|
| With 4-chlorophenylethylamine; copper(I) bromide at 5℃; for 35h; Temperature; Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In ethyl acetate at 40℃; for 10h; | 90% |
| With boron trifluoride diethyl etherate In ethyl acetate at 40℃; for 10h; | 90% |
| With boron trifluoride diethyl etherate at 20℃; for 15h; Inert atmosphere; | 88% |
- 480-66-0
2,4,6-trihydroxyacetophenone
| Conditions | Yield |
|---|---|
| With water Heating; | 90% |
| With water for 3h; Reflux; | 20% |
| With water for 3h; Reflux; | 20% |
| With water for 1.5h; Heating; | |
| In water for 2h; Reflux; |
- 139140-13-9
1-{4-[(tert-butyldimethylsilyl)oxy]-2,6-dihydroxyphenyl}ethan-1-one
- 480-66-0
2,4,6-trihydroxyacetophenone
| Conditions | Yield |
|---|---|
| With KF-Al2O3 (basic) In acetonitrile for 18h; Ambient temperature; | 86% |
- 144152-27-2
1-[2,4,6-tris(acetyloxy)phenyl]ethanone
- 480-66-0
2,4,6-trihydroxyacetophenone
| Conditions | Yield |
|---|---|
| With water; sodium acetate In ethanol for 5h; Reflux; | 86% |
| Conditions | Yield |
|---|---|
| With carbon disulfide; aluminum (III) chloride In nitrobenzene at 20 - 50℃; for 1h; | 85.7% |
| Stage #1: 3,5-dihydroxyphenol With aluminum (III) chloride In dichloromethane; nitrobenzene at 0℃; Inert atmosphere; Stage #2: acetyl chloride In dichloromethane; nitrobenzene at 0 - 90℃; for 4h; Inert atmosphere; | 85% |
| Stage #1: 3,5-dihydroxyphenol With aluminum (III) chloride In nitrobenzene; 1,2-dichloro-ethane at 0℃; for 0.166667h; Friedel-Crafts Acylation; Inert atmosphere; Stage #2: acetyl chloride In nitrobenzene; 1,2-dichloro-ethane for 5h; Friedel-Crafts Acylation; Inert atmosphere; | 82.5% |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 140 - 145℃; for 2h; Friedel Crafts acylation; | 80% |
| With boron trifluoride |
- 18065-05-9
1-[2,4-bis(benzyloxy)-6-hydroxyphenyl]ethanone
- 480-66-0
2,4,6-trihydroxyacetophenone
| Conditions | Yield |
|---|---|
| With triethylammonium formate; palladium on activated charcoal for 2h; Ambient temperature; | 75% |
2',4',6'-Trihydroxyacetophenone monohydrate Chemical Properties
Molecule structure of 2,4,6-Trihydroxyacetophenone (CAS NO.480-66-0):
IUPAC Name: 1-(2,4,6-Trihydroxyphenyl)ethanone
Molecular Weight: 168.14672 g/mol
Molecular Formula: C8H8O4
Density: 1.446 g/cm3
Melting Point: 219-221 °C(lit.)
Boiling Point: 333.2 °C at 760 mmHg
Flash Point: 169.5 °C
Index of Refraction: 1.64
Molar Refractivity: 41.92 cm3
Molar Volume: 116.2 cm3
Surface Tension: 71 dyne/cm
Enthalpy of Vaporization: 59.89 kJ/mol
Vapour Pressure: 7.16E-05 mmHg at 25 °C
XLogP3-AA: 1.1
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 25
Exact Mass: 168.042259
MonoIsotopic Mass: 168.042259
Topological Polar Surface Area: 77.8
Heavy Atom Count: 12
Canonical SMILES: CC(=O)C1=C(C=C(C=C1O)O)O
InChI: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N
EINECS: 207-556-5
Product Categories: Alcohols and Derivatives; Carbonyl Compounds; Aromatic Acetophenones & Derivatives (substituted); Analytical Chemistry;Mass Spectrometry; Matrix Materials (MALDI-TOF-MS); Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals
2',4',6'-Trihydroxyacetophenone monohydrate Uses
2,4,6-Trihydroxyacetophenone (CAS NO.480-66-0) is a matrix that is used in matrix-assisted laser desorption/ionization (MALDI) for the analysis of acidic glycans and glycopeptides in negative ion mode.
2',4',6'-Trihydroxyacetophenone monohydrate Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: AN0528000
Hazard Note: Irritant
HS Code: 29145000
2',4',6'-Trihydroxyacetophenone monohydrate Specification
2,4,6-Trihydroxyacetophenone (CAS NO.480-66-0) is also named as 1-(2,4,6-Trihydroxyphenyl)ethanone ; Acetophloroglucine ; Acetylphloroglucinol ; NSC 54927 ; PHLOROACETOPHENONE ; Acetophenone, 2',4',6'-trihydroxy- (8CI) ; Ethanone, 1-(2,4,6-trihydroxyphenyl)- . 2,4,6-Trihydroxyacetophenone (CAS NO.480-66-0) is light yellow crystal.
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