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| CAS No.: | 2157-52-0 |
|---|---|
| Name: | 9-Fluorenone Oxime |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C13H9NO |
| Molecular Weight: | 195.221 |
| Synonyms: | Fluoren-9-one,oxime (6CI,7CI,8CI);9-Oximinofluorene;Fluorenone oxime;NSC 1988; |
| EINECS: | 218-471-8 |
| Density: | 1.23g/cm3 |
| Melting Point: | 193-194°C |
| Boiling Point: | 394.1 °C at 760 mmHg |
| Flash Point: | 252.2 °C |
| Hazard Symbols: |
 Xi
|
| Safety: | 22-24/25 |
| PSA: | 32.59000 |
| LogP: | 2.89360 |
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Specification
The 9-Fluorenone Oxime, with CAS registry number 2157-52-0, belongs to the following product categories: (1)Fluorene Derivatives; (2)Blocks; (3)Building Blocks; (4)Fluorenes & Fluorenones; (5)Fluorenones; (6)Fused Ring Systems. It has the systematic name of N-hydroxy-9H-fluoren-9-imine. This chemical should be kept cold. When use it, do not breathe dust and avoid contact with skin and eyes. What's more, its EINECS is 218-471-8.
Physical properties of 9-Fluorenone Oxime: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 222.87; (6)ACD/BCF (pH 7.4): 222.78; (7)ACD/KOC (pH 5.5): 1668.54; (8)ACD/KOC (pH 7.4): 1667.9; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.59 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 58.71 cm3; (15)Molar Volume: 158.2 cm3; (16)Polarizability: 23.27×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 252.2 °C; (20)Enthalpy of Vaporization: 67.92 kJ/mol; (21)Boiling Point: 394.1 °C at 760 mmHg; (22)Vapour Pressure: 6.45E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 4'-cyano-3'-phenyl-4'-t-butylfluorene-9-sπro-2'-oxazolidin-5'-one. This reaction will need reagent hydroxylamine and solvent methanol. The reaction time is 30 min. The yield is about 85%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O\N=C3/c1ccccc1c2c3cccc2
(2)InChI: InChI=1/C13H9NO/c15-14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,15H
(3)InChIKey: CRNNFEKVPRFZKJ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C13H9NO/c15-14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,15H
(5)Std. InChIKey: CRNNFEKVPRFZKJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 560mg/kg (560mg/kg) | Pharmaceutical Chemistry Journal Vol. 12, Pg. 227, 1978. |