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CAS No.: | 230-07-9 |
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Name: | 4,7-Phenanthroline |
Molecular Structure: | |
Formula: | C12H8N2 |
Molecular Weight: | 180.209 |
Synonyms: | 1,8-Diazaphenanthrene;5,6,3',2'-Pyridoquinoline;NSC 35680;Pseudophenanthroline;Pyrido[3,2-f]quinoline;p-Phenanthroline; |
Density: | 1.25 g/cm3 |
Melting Point: | 172-174 °C(lit.) |
Boiling Point: | 365.1 °C at 760 mmHg |
Flash Point: | 164.8 °C |
Solubility: | 1.442g/L(temperature not stated) |
Hazard Symbols: | Xn |
Risk Codes: | 22-41-36/37/38 |
Safety: | 26-39-36 |
PSA: | 25.78000 |
LogP: | 2.78300 |
The IUPAC name of this chemical is 4,7-phenanthroline. With the CAS registry number 230-07-9, it is also named as 1,8-Diazaphenanthrene. The product's categories are Heterocyclic Compounds; Heterocyclic Building Blocks; N-Containing. And the molecular formula is C12H8N2. In addition, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of 4,7-Phenanthroline can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 20.02; (6)ACD/BCF (pH 7.4): 21.26; (7)ACD/KOC (pH 5.5): 292.17; (8)ACD/KOC (pH 7.4): 310.35; (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: 144.1 cm3; (16)Surface Tension: 61.2 dyne/cm; (17)Vapour Pressure: 3.38E-05 mmHg at 25°C; (18)Exact Mass: 180.068748; (19)MonoIsotopic Mass: 180.068748; (20)Topological Polar Surface Area: 25.8; (21)Heavy Atom Count: 14; (22)Complexity: 183.
Uses of 4,7-Phenanthroline: It can react with 1,4-dibromo-butane to get 4-(4-bromobutyl)-4,7-phenanthrolinium bromide. This reaction needs reagent NaHCO3 and solvent ethanol by heating. The reaction time is 18 hours. The yield is 47%.
People can use the following data to convert to the molecule structure.
1. SMILES:n3c2ccc1ncccc1c2ccc3
2. InChI:InChI=1/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
3. InChIKey:DATYUTWESAKQQM-UHFFFAOYAM