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Cas Database |
| Name |
Bathocuproine |
EINECS | 225-240-5 |
| CAS No. | 4733-39-5 | Density | 1.173 g/cm3 |
| PSA | 25.78000 | LogP | 6.73380 |
| Solubility | Soluble in methanol (36mg/100ml), ethanol, 2-propanol, bezene, and acetone. Partly miscible in water. | Melting Point |
279-283 ºC |
| Formula | C26H20N2 | Boiling Point | 531.9 ºC at 760 mmHg |
| Molecular Weight | 360.458 | Flash Point | 231 ºC |
| Transport Information | N/A | Appearance | yellow powder |
| Safety | 24/25-36-26 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-Diphenyl-2,9-dimethyl-1,10-phenanthroline;BCP (dye);NSC 89195; |
Article Data | 3 |
Bathocuproine Synthetic route
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water for 24h; Suzuki-Miyaura Coupling; Reflux; Inert atmosphere; | 98% |
- 70205-01-5
2-methyl-8-nitro-4-phenyl-quinoline
- 4733-39-5
Bathocuproine
| Conditions | Yield |
|---|---|
| Hydrogenation.Erhitzen des erhaltenen Amins mit 1-Phenyl-but-2-en-1-on, sirupoese H3PO4 und H3AsO4; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: arsenic acid; zinc-chloride; aqueous hydrochloric acid 2: Hydrogenation.Erhitzen des erhaltenen Amins mit 1-Phenyl-but-2-en-1-on, sirupoese H3PO4 und H3AsO4 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: arsenic acid; zinc-chloride; aqueous hydrochloric acid 2: Hydrogenation.Erhitzen des erhaltenen Amins mit 1-Phenyl-but-2-en-1-on, sirupoese H3PO4 und H3AsO4 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: 0.25 h / Reflux 1.2: 2 h / Reflux 2.1: diphenylether / 0.67 h / 240 - 260 °C 3.1: trichlorophosphate / 3.5 h / 90 °C / Inert atmosphere 4.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; tetrahydrofuran / 24 h / Reflux; Inert atmosphere View Scheme |
- 1311162-31-8
5,5'-((1,2-phenylenebis(azanediyl))bis(ethan-1-yl-1-ylidene))bis(2,2-dimethyl-1,3-dioxane-4,6-dione)
- 4733-39-5
Bathocuproine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: diphenylether / 0.67 h / 240 - 260 °C 2: trichlorophosphate / 3.5 h / 90 °C / Inert atmosphere 3: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; tetrahydrofuran / 24 h / Reflux; Inert atmosphere View Scheme |
A
- 201230-82-2
carbon monoxide
B
- 4733-39-5
Bathocuproine
C
- 74815-22-8
4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde
| Conditions | Yield |
|---|---|
| In dichloromethane UV-irradiation; |
| Conditions | Yield |
|---|---|
| In dichloromethane UV-irradiation; |
| Conditions | Yield |
|---|---|
| In dichloromethane UV-irradiation; |
| Conditions | Yield |
|---|---|
| In dichloromethane UV-irradiation; |
Bathocuproine Specification
The Bathocuproine, with the CAS registry number 4733-39-5, is also known as 4,7-Diphenyl-2,9-dimethyl-1,10-phenanthroline. It belongs to the classification codes of Antioxidants; Free Radical Scavengers; Indicators and Reagents. Its EINECS registry number is 225-240-5. This chemical's molecular formula is C26H20N2 and molecular weight is 360.45. What's more, both its IUPAC name and systematic name are the same which is called 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline. It should be kept in a ventilated and dry place and it is a derivative of phenanthroline.
Physical properties about Bathocuproine are: (1)ACD/LogP: 6.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 6.2; (5)ACD/BCF (pH 5.5): 7684.69; (6)ACD/BCF (pH 7.4): 29980.94; (7)ACD/KOC (pH 5.5): 14131.75; (8)ACD/KOC (pH 7.4): 55133.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12) Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.686; (14) MolarRefractivity: 116.95 cm3; (15)Molar Volume: 307.2 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.173 g/cm3; (18)Flash Point: 231 °C; (19)Enthalpy of Vaporization: 77.71 kJ/mol; (20)Boiling Point: 531.9 °C at 760 mmHg; (21)Vapour Pressure: 7.38E-11 mmHg at 25 °C.
Uses of Bathocuproine: it is used to produce other chemicals. For example, it can produce 4,7-Diphenyl-2,9-bis-trichloromethyl-[1,10]phenanthroline. This reaction needs reagents N-chlorosuccinimide, 3-chloroperbenzoic acid, solvents CCl4, CHCl3 and other condition of heating for 16 hours. The yield is 76 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system and may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin, eyes. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: n2c4c(c(c1ccccc1)cc2C)ccc3c(cc(nc34)C)c5ccccc5
(2) InChI: InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3
(3) InChIKey: STTGYIUESPWXOW-UHFFFAOYSA-N
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