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Ethanone,1-(3-phenanthrenyl)-

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Name

Ethanone,1-(3-phenanthrenyl)-

EINECS 218-020-5
CAS No. 2039-76-1 Density 1.164 g/cm3
PSA 17.07000 LogP 4.19560
Solubility N/A Melting Point 67-71 °C(lit.)
Formula C16H12O Boiling Point 405.9 °C at 760 mmHg
Molecular Weight 220.271 Flash Point 180.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2039-76-1 (3-ACETYLPHENANTHRENE) Hazard Symbols N/A
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;

Article Data 11

Ethanone,1-(3-phenanthrenyl)- Synthetic route

6-Acetyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one

2039-76-1

1-(phenanthren-3-yl)ethanone

Conditions
ConditionsYield
palladium on activated charcoal at 300℃; for 4.5h;73%
3112-03-6

4-acetylstilbene

2039-76-1

1-(phenanthren-3-yl)ethanone

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With aluminium trichloride; nitrobenzene
85-01-8

phenanthrene

75-36-5

acetyl chloride

2039-76-1

1-(phenanthren-3-yl)ethanone

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
at 50 - 55℃;
75-15-0

carbon disulfide

7446-70-0

aluminium trichloride

85-01-8

phenanthrene

75-36-5

acetyl chloride

A

5960-69-0

2-acetylphenanthrene

B

2039-76-1

1-(phenanthren-3-yl)ethanone

Conditions
ConditionsYield
hoehere Temperaturen;
7446-70-0

aluminium trichloride

85-01-8

phenanthrene

98-95-3

nitrobenzene

75-36-5

acetyl chloride

A

5960-69-0

2-acetylphenanthrene

B

2039-76-1

1-(phenanthren-3-yl)ethanone

Ethanone,1-(3-phenanthrenyl)- 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

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