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| CAS No.: | 66-71-7 |
|---|---|
| Name: | o-Phenanthroline |
| Molecular Structure: | |
|
|
|
| Formula: | C12H8N2 |
| Molecular Weight: | 181.217 |
| Synonyms: | 1,10-o-Phenanthroline;4,5-Diazaphenanthrene;β-Phenanthroline;phenanthroline; |
| EINECS: | 200-629-2 |
| Density: | 1.25 g/cm3 |
| Melting Point: | 114-117°C(lit.) |
| Boiling Point: | 365.089 °C at 760 mmHg |
| Flash Point: | 164.756 °C |
| Solubility: | slightly soluble in water |
| Appearance: | off-white powder |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 25-50/53 |
| Safety: | 45-60-61 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 25.78000 |
| LogP: | 2.78300 |
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- 122108-94-5
{(C12H8N2)((C6H5)3P)Cu(O2CC5H7N2)(H2O)}
A
- 66-71-7
1,10-Phenanthroline
| Conditions | Yield |
|---|---|
| In acetone byproducts: CO2, H2O, PPh3; N2 bubbled through an acetone suspn. of the Cu-complex (0°C), low ratio Cu complex : acetone; | A n/a B 91% |
| In solid byproducts: CO2, H2O, PPh3; maintained at 120°C under vac. (1E-2 Torr); |
| Conditions | Yield |
|---|---|
| With copper(I) oxide; dmap; N-hydroxyphthalimide; oxygen In acetonitrile at 120℃; for 12h; Sealed tube; | 80% |
| With potassium tert-butylate In o-xylene at 140℃; for 36h; Inert atmosphere; | 15% |
| With platinum; oxygen In methanol at 40℃; under 750.075 Torr; Schlenk technique; Sealed tube; | 100 %Chromat. |
| With tert.-butylhydroperoxide In water at 20℃; for 18h; Sealed tube; | 78 %Spectr. |
A
- 66-71-7
1,10-Phenanthroline
B
- 14126-11-5
{Ru(1,10-phenanthroline)3}(NO3)2*2H2O
| Conditions | Yield |
|---|---|
| With NaNO3 In methanol byproducts: AgCl; heated to reflux for 15 min; cooled, filtered, concd., addn. of an aq. soln. of NaNO3, pptn. filtered off, washed with diethyl ether, recrystn. (water or water-methanol 9:1); elem. anal.; | A n/a B 75% |
- 58034-59-6
{Ag(1,10-phenanthroline)2}ClO4
A
- 66-71-7
1,10-Phenanthroline
| Conditions | Yield |
|---|---|
| In methanol byproducts: AgCl; heated to reflux for 15 min; cooled, filtered, concd., addn. of an aq. soln. of NaClO4, pptn. filtered off, washed with diethyl ether, recrystn. (water or water-methanol 9:1); elem. anal.; | A n/a B 75% |
- 942267-02-9
(Z)-1,2-di(2-bromopyridin-3-yl)ethene
- 66-71-7
1,10-Phenanthroline
| Conditions | Yield |
|---|---|
| With copper In N,N-dimethyl-formamide for 5h; Ullmann coupling; Heating; | 67% |
- 65115-91-5
5,6-epoxy-5,6-dihydro-[1,10]phenanthroline
- 66-71-7
1,10-Phenanthroline
| Conditions | Yield |
|---|---|
| With 2,4,6-trimereaptotriazine, trisodium salt, nonahydrate In ethanol | 65% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol for 8h; Sealed tube; Reflux; | 64% |
A
- 66-71-7
1,10-Phenanthroline
B
- 14126-11-5
{Ru(1,10-phenanthroline)3}(NO3)2*2H2O
| Conditions | Yield |
|---|---|
| With NaNO3 In methanol byproducts: AgCl; heated to reflux for 30 min; cooled, filtered, concd., addn. of an aq. soln. of NaNO3, pptn. filtered off, washed with diethyl ether, recrystn. (water or water-methanol 9:1); elem. anal.; | A n/a B 55% |
- 58034-59-6
{Ag(1,10-phenanthroline)2}ClO4
A
- 66-71-7
1,10-Phenanthroline
| Conditions | Yield |
|---|---|
| In methanol byproducts: AgCl; heated to reflux for 30 min; cooled, filtered, concd., addn. of an aq. soln. of NaClO4, pptn. filtered off, washed with diethyl ether, recrystn. (water or water-methanol 9:1); elem. anal.; | A n/a B 55% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol at 80℃; for 8h; Schlenk technique; | 47% |
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Consensus Reports
Specification
The 1,10-Phenanthroline, with the CAS registry number 66-71-7 and EINECS registry number 200-629-2, has the systematic name of 1,10-o-Phenanthroline. And the molecular formula of this chemical is C12H8N2. It is a kind of off-white powder, and belongs to the following product categories: Industrial/Fine Chemicals; Heterocyclic Building Blocks; N-Containing.
The physical properties of 1,10-Phenanthroline are as following: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.085; (4)ACD/LogD (pH 7.4): 2.244; (5)ACD/BCF (pH 5.5): 20.669; (6)ACD/BCF (pH 7.4): 29.861; (7)ACD/KOC (pH 5.5): 273.539; (8)ACD/KOC (pH 7.4): 395.176; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 58.12 cm3; (15)Molar Volume: 144.113 cm3; (16)Polarizability: 23.041×10-24cm3; (17)Surface Tension: 61.295 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 164.756 °C; (20)Enthalpy of Vaporization: 58.73 kJ/mol; (21)Boiling Point: 365.089 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation and uses of 1,10-Phenanthroline: It can be prepared by heating the o-phenylenediamine and glycerol, nitrobenzene and sulfuric acid. And it is often used as electroplating additives and analytical reagent. It is also used as redox indicator. What's more, it is used as reagent for the determination of iron, palladium, vanadium, copper and iron.
Chemical reaction: It is used in the synthesis of other chemicals. For example, it can react with butyllithium to produce 2,9-di-n-butyl-1,10-phenanthroline. This reaction will need reagent H2O, and the solvents MnO2 and toluene. The reaction time is 16 hours with temperature of 20°C, and the yield is about 62%.
You should be cautious while dealing with this chemical. It is toxic if swallowed. It is also very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment . Therefore, you had better take the following instructions: This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2ccc3cccnc3c2nc1
(2)InChI: InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
(3)InChIKey: DGEZNRSVGBDHLK-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 75mg/kg (75mg/kg) | KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976. |
| mouse | LD50 | intravenous | 18mg/kg (18mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 137, Pg. 1, 1962. |