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| CAS No.: | 2039-76-1 |
|---|---|
| Name: | 3-ACETYLPHENANTHRENE |
| Article Data: | 11 |
| Molecular Structure: | |
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|
|
| Formula: | C16H12O |
| Molecular Weight: | 220.271 |
| Synonyms: | Ketone,methyl 3-phenanthryl (6CI,7CI,8CI);1-(3-Phenanthryl)ethanone;3-Acetylphenanthrene;Methyl 3-phenanthryl ketone;NSC 3192;1-(3-phenanthryl)ethan-1-one;1-(3-Phenanthryl)ethanone;Ethanone, 1- (3-phenanthrenyl)-;ethanone, 1-(3-phenanthrenyl)-;Ketone, methyl 3-phenanthryl; |
| EINECS: | 218-020-5 |
| Density: | 1.164 g/cm3 |
| Melting Point: | 67-71 °C(lit.) |
| Boiling Point: | 405.9 °C at 760 mmHg |
| Flash Point: | 180.7 °C |
| PSA: | 17.07000 |
| LogP: | 4.19560 |
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- 2039-76-1
1-(phenanthren-3-yl)ethanone
| Conditions | Yield |
|---|---|
| palladium on activated charcoal at 300℃; for 4.5h; | 73% |
| Conditions | Yield |
|---|---|
| With potassium iodide In cyclohexane for 3.75h; Irradiation; | 43% |
- 1261648-81-0
1-(5-bromo-2-iodophenyl)ethanone
- 2039-76-1
1-(phenanthren-3-yl)ethanone
| Conditions | Yield |
|---|---|
| With 1,3-bis-(diphenylphosphino)propane; potassium carbonate; palladium dichloride In N,N-dimethyl-formamide at 150℃; for 3h; Inert atmosphere; Sealed tube; | 30% |
- 85-01-8
phenanthrene
- 108-24-7
acetic anhydride
A
- 2039-76-1
1-(phenanthren-3-yl)ethanone
B
- 5968-48-9
1-Phenanthren-1-yl-ethanone
| Conditions | Yield |
|---|---|
| With hydrogen fluoride at 50 - 60℃; |
- 85-01-8
phenanthrene
- 75-36-5
acetyl chloride
A
- 2039-76-1
1-(phenanthren-3-yl)ethanone
B
- 5968-48-9
1-Phenanthren-1-yl-ethanone
| Conditions | Yield |
|---|---|
| With aluminium trichloride; nitrobenzene |
| Conditions | Yield |
|---|---|
| With aluminium trichloride |
- 85-01-8
phenanthrene
- 75-36-5
acetyl chloride
A
- 2039-77-2
9-acetylphenanthrene
B
- 5960-69-0
2-acetylphenanthrene
C
- 2039-76-1
1-(phenanthren-3-yl)ethanone
| Conditions | Yield |
|---|---|
| With aluminium trichloride for 30h; Ambient temperature; Further byproducts given; | A 70.6 % Chromat. B 4.0 % Chromat. C 25.0 % Chromat. |
| With aluminium trichloride Product distribution; Ambient temperature; various time and molar ratio AlCl3/1a; | A 26.5 % Chromat. B 17.1 % Chromat. C 55.1 % Chromat. |
| With aluminium trichloride for 52h; Ambient temperature; | A 26.5 % Chromat. B 17.1 % Chromat. C 55.1 % Chromat. |
- 85-01-8
phenanthrene
- 7664-39-3
hydrogen fluoride
- 108-24-7
acetic anhydride
A
- 5960-69-0
2-acetylphenanthrene
B
- 2039-76-1
1-(phenanthren-3-yl)ethanone
| Conditions | Yield |
|---|---|
| at 50 - 55℃; |
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Specification
The Ethanone,1-(3-phenanthrenyl)-, with the CAS registry number 2039-76-1 and EINECS registry number 218-020-5, has the IUPAC name of 1-phenanthren-3-ylethanone. It belongs to the following product categories: API intermediates; C15 to C38; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C16H12O.
The physical properties of Ethanone,1-(3-phenanthrenyl)- are as followings: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 805.41; (6)ACD/BCF (pH 7.4): 805.41; (7)ACD/KOC (pH 5.5): 4185.3; (8)ACD/KOC (pH 7.4): 4185.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 71.96 cm3; (15)Molar Volume: 189.1 cm3; (16)Polarizability: 28.52×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 180.7 °C; (20)Enthalpy of Vaporization: 65.75 kJ/mol; (21)Boiling Point: 405.9 °C at 760 mmHg; (22)Vapour Pressure: 8.47E-07 mmHg at 25°C.
Uses of Ethanone,1-(3-phenanthrenyl)-: It can react with morpholine to produce 4-[3]phenanthrylsulfanylacetyl-morpholine. This reaction will need reagent S. The reaction time is 16 hours with heating, and the yield is about 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c3ccc2ccc1ccccc1c2c3)C
(2)InChI: InChI=1/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3
(3)InChIKey: JKVNPRNAHRHQDD-UHFFFAOYAK