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Name |
1H-Inden-1-one,4-(benzoyloxy)-2,3-dihydro- |
EINECS | N/A |
CAS No. | 59725-61-0 | Density | 1.271 g/cm3 |
PSA | 43.37000 | LogP | 3.03470 |
Solubility | N/A | Melting Point |
78-82 °C (lit.) |
Formula | C16H12O3 | Boiling Point | 469.6 °C at 760 mmHg |
Molecular Weight | 252.269 | Flash Point | 212.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Benzoyloxy-1-indanone;Benzoic acid 1-oxoindan-4-yl ester; |
Article Data | 1 |
The 1H-Inden-1-one, 4-(benzoyloxy)-2, 3-dihydro-, with the CAS registry number of 59725-61-0, is also known as 4-(Benzoyloxy)-1-indanone. It belongs to the product categories of C12 to C63; Carbonyl Compounds; Esters. This chemical's molecular formula is C16H12O3 and molecular weight is 252.26. What's more, its systematic name is called 1-Oxo-2, 3-dihydro-1H-inden-4-yl benzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about 1H-Inden-1-one, 4-(benzoyloxy)-2, 3-dihydro- are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 255.77; (6)ACD/BCF (pH 7.4): 255.77; (7)ACD/KOC (pH 5.5): 1841.4; (8)ACD/KOC (pH 7.4): 1841.4; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 70.2 cm3; (15)Molar Volume: 198.4 cm3; (16)Surface Tension: 52.9 dyne/cm; (17)Density: 1.271 g/cm3; (18)Flash Point: 212.1 °C; (19)Enthalpy of Vaporization: 73.2 kJ/mol; (20)Boiling Point: 469.6 °C at 760 mmHg; (21)Vapour Pressure: 5.42E-09 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce Benzoic acid 2, 2-dihydroxy-1, 3-dioxo-indan-4-yl ester. This reaction needs reagents DMSO and NBS. The reaction time is 7 hours with reaction temperature of 60-80 °C. The yield is about 61 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1cccc2c1CCC2=O)c3ccccc3
(2) InChI: InChI=1/C16H12O3/c17-14-10-9-13-12(14)7-4-8-15(13)19-16(18)11-5-2-1-3-6-11/h1-8H,9-10H2
(3) InChIKey: VZMQQMAQHFBMGN-UHFFFAOYAH