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| CAS No.: | 1785-95-1 |
|---|---|
| Name: | 2-BENZOYL-1,3-INDANEDIONE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C16H10O3 |
| Molecular Weight: | 250.254 |
| Synonyms: | 1,3-Indandione,2-benzoyl- (6CI,7CI,8CI);2-Benzoyl-1,3-indandione;2-Benzoylindandione;NSC14011;NSC 631512; |
| Density: | 1.327 g/cm3 |
| Melting Point: | 108-112 °C |
| Boiling Point: | 455.4 °C at 760 mmHg |
| Flash Point: | 200.1 °C |
| Appearance: | light yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 22-36/37 |
| PSA: | 51.21000 |
| LogP: | 2.56470 |
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Specification
This chemical is called 1H-Indene-1,3(2H)-dione, 2-benzoyl-, and its systematic name is 2-benzoyl-1H-indene-1,3(2H)-dione. With the molecular formula of C16H10O3, its product categories are Indane/Indanone and Derivatives. The CAS registry number of this chemical is 1785-95-1. In addition, this chemical should be sealed in the cool and dry place, away from strong oxidants.
Other characteristics of the 1H-Indene-1,3(2H)-dione, 2-benzoyl- can be summarised as followings: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 1.03; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.42; (8)ACD/KOC (pH 7.4): 2.08; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.21 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 68.33 cm3; (15)Molar Volume: 188.5 cm3; (16)Polarizability: 27.08×10-24cm3; (17)Surface Tension: 57.8 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 200.1 °C; (20)Enthalpy of Vaporization: 71.52 kJ/mol; (21)Boiling Point: 455.4 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-08 mmHg at 25°C.
Uses of this chemical: The 1H-Indene-1,3(2H)-dione, 2-benzoyl- could react with 1H-tetrazol-5-amine, monohydrate, and obtain the 2-azido-4-phenyl-indeno[1,2-d]pyrimidin-5-one. This reaction needs the reagent of AcOH, and the solvent of ethanol. The yield is 38 %. In addition, this reaction should be taken for 2 days.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C2c1ccccc1C(=O)C2C(=O)c3ccccc3
2.InChI: InChI=1/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H
3.InChIKey: UURMMRCWXJLUKF-UHFFFAOYAB
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 350mg/kg (350mg/kg) | Medicina et Pharmacologia Experimentalis. Vol. 17, Pg. 497, 1967. |