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| CAS No.: | 548-39-0 |
|---|---|
| Name: | PERINAPHTHENONE |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C13H8O |
| Molecular Weight: | 180.206 |
| Synonyms: | Phenalen-1-one(6CI,7CI,8CI);1H-Benzonaphthen-1-one;7-Perinaphthenone;NSC 150161;Perinaphthenone;Phenalenone;Phenalone; |
| EINECS: | 208-945-2 |
| Density: | 1.265 g/cm3 |
| Melting Point: | 153-156 °C(lit.) |
| Boiling Point: | 355.2 °C at 760mmHg |
| Flash Point: | 157.9 °C |
| Appearance: | Yellow crystals |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 3.04930 |
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Specification
The IUPAC name of 7-Perinaphthenone is phenalen-1-one. With the CAS registry number 548-39-0, it is also named as 1H-Phenalen-1-one (9CI); Phenalenone. The product's categories are miscellaneous, carbonyl compounds and ketones. It is yellow crystals which is stable and incompatible with strong oxidizing agents. This chemical is used in medicine, dyes, functional polymer and organic light-sensitive materials, an important intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 244.67; (6)ACD/KOC (pH 5.5): 1783.84; (7)ACD/KOC (pH 7.4): 1783.84; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 0; (10)Index of Refraction: 1.715; (11)Molar Refractivity: 56 cm3; (12)Molar Volume: 142.4 cm3; (13)Polarizability: 22.2×10-24 cm3; (14)Surface Tension: 56.3 dyne/cm; (15)Enthalpy of Vaporization: 60.03 kJ/mol; (16)Vapour Pressure: 3.18E-05 mmHg at 25°C; (17)Exact Mass: 180.057515; (18)MonoIsotopic Mass: 180.057515; (19)Topological Polar Surface Area: 17.1; (20)Complexity: 279.
Preparation of 7-Perinaphthenone: It can be obtained by formic acid ethyl ester and 1-naphthalen-1-yl-ethanone. This reaction needs reagent NaH and solvent diethyl ether by heating. The reaction time is 1.5 hours. The yield is 78%.
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Uses of 7-Perinaphthenone: 1H-phenalene can be prepared by this chemical with the reagent LiAlH4 and diethyl ether at 35 °C.
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People can use the following data to convert to the molecule structure.
1. SMILES: O=C3/C=C\c2cccc1cccc3c12;
2. InChI: InChI=1/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H.